aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate

C58H70N6O8S2 — CID 172952564

IUPACaminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate
SMILESCC#C[C@]1(O)CCC2[C@@H]3CCC4=C/C(=N/NC(N)=S)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.CC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.NNC(N)=S.O
InChIInChI=1S/C29H33N3O3S.C28H30O4.CH5N3S.H2O/c1-3-11-29(33)12-10-23-21-7-4-17-13-19(31-32-27(30)36)6-8-20(17)26(21)22(15-28(23,29)2)18-5-9-24-25(14-18)35-16-34-24;1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24;2-1(5)4-3;/h5,9,13-14,21-23,33H,4,6-8,10,12,15-16H2,1-2H3,(H3,30,32,36);5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3;3H2,(H3,2,4,5);1H2/b31-19+;;;/t21-,22+,23?,28-,29-;21-,22+,23?,27-,28-;;/m00../s1
InChIKeySTCSWPAHFAACSY-VRCHCIFZSA-N
MW1043.37 g/mol
LogP7.63
Rot. Bonds3

About aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate

aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate (PubChem CID 172952564) has the molecular formula C58H70N6O8S2 and a molecular weight of 1043.37 g/mol. Its IUPAC name is aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate.

Molecular Properties

Compound Nameaminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate
PubChem CID172952564
Molecular FormulaC58H70N6O8S2
Molecular Weight1043.37 g/mol
Exact Mass1042.47
IUPAC Nameaminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate
SMILESCC#C[C@]1(O)CCC2[C@@H]3CCC4=C/C(=N/NC(N)=S)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.CC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.NNC(N)=S.O
InChIInChI=1S/C29H33N3O3S.C28H30O4.CH5N3S.H2O/c1-3-11-29(33)12-10-23-21-7-4-17-13-19(31-32-27(30)36)6-8-20(17)26(21)22(15-28(23,29)2)18-5-9-24-25(14-18)35-16-34-24;1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24;2-1(5)4-3;/h5,9,13-14,21-23,33H,4,6-8,10,12,15-16H2,1-2H3,(H3,30,32,36);5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3;3H2,(H3,2,4,5);1H2/b31-19+;;;/t21-,22+,23?,28-,29-;21-,22+,23?,27-,28-;;/m00../s1
InChIKeySTCSWPAHFAACSY-VRCHCIFZSA-N
XLogP7.63
TPSA240.43 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001043.37
LogP ≤ 57.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate with MolForge

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Related Compounds

1-[(E)-[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]-3-phenylthiourea
CID 126608929
(8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307044
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56982996
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 122599084
[[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea
CID 126612538
11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 123874380
(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 135202031
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307029
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(8S,13S,14S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142671312

Frequently Asked Questions

What is the IUPAC name of aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate?
The IUPAC name of aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate (CID 172952564) is aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate.
What is the SMILES notation for aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate?
The canonical SMILES for aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate is CC#C[C@]1(O)CCC2[C@@H]3CCC4=C/C(=N/NC(N)=S)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.CC#C[C@]1(O)CCC2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.NNC(N)=S.O.
What is the InChIKey of aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate?
The InChIKey is STCSWPAHFAACSY-VRCHCIFZSA-N. The full InChI is InChI=1S/C29H33N3O3S.C28H30O4.CH5N3S.H2O/c1-3-11-29(33)12-10-23-21-7-4-17-13-19(31-32-27(30)36)6-8-20(17)26(21)22(15-28(23,29)2)18-5-9-24-25(14-18)35-16-34-24;1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24;2-1(5)4-3;/h5,9,13-14,21-23,33H,4,6-8,10,12,15-16H2,1-2H3,(H3,30,32,36);5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3;3H2,(H3,2,4,5);1H2/b31-19+;;;/t21-,22+,23?,28-,29-;21-,22+,23?,27-,28-;;/m00../s1.
What are the key properties of aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate?
aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate has a molecular weight of 1043.37 g/mol, XLogP of 7.63, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;[(E)-[(8S,11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea;hydrate is sourced from PubChem (CID 172952564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).