[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea

C21H32N6OS — CID 172986154

IUPAC[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
SMILESC[C@]12CC/C(=N/NC(N)=O)C=C1CCC1C2CC[C@]2(C)C(=NNC(N)=S)CCC12
InChIInChI=1S/C21H32N6OS/c1-20-9-7-13(24-26-18(22)28)11-12(20)3-4-14-15-5-6-17(25-27-19(23)29)21(15,2)10-8-16(14)20/h11,14-16H,3-10H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/b24-13-,25-17?/t14?,15?,16?,20-,21-/m0/s1
InChIKeyVRARBZPXAFLRSH-KQYCIJBUSA-N
MW416.60 g/mol
LogP3.16
Rot. Bonds2

About [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea

[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea (PubChem CID 172986154) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
PubChem CID172986154
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
SMILESC[C@]12CC/C(=N/NC(N)=O)C=C1CCC1C2CC[C@]2(C)C(=NNC(N)=S)CCC12
InChIInChI=1S/C21H32N6OS/c1-20-9-7-13(24-26-18(22)28)11-12(20)3-4-14-15-5-6-17(25-27-19(23)29)21(15,2)10-8-16(14)20/h11,14-16H,3-10H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/b24-13-,25-17?/t14?,15?,16?,20-,21-/m0/s1
InChIKeyVRARBZPXAFLRSH-KQYCIJBUSA-N
XLogP3.16
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
[(Z)-[(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 125115723
[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
CID 6030056
N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 71366929
(E)-[(3Z,8R,9S,10R,13S,14R)-3-hydrazinylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 172962766
[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124867310
(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
CID 91743381
[(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]thiourea
CID 71834069
[[(5S,8S,9R,10S,13S,14S)-3-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
CID 124905655
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 134990877

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
The IUPAC name of [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea (CID 172986154) is [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
The canonical SMILES for [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea is C[C@]12CC/C(=N/NC(N)=O)C=C1CCC1C2CC[C@]2(C)C(=NNC(N)=S)CCC12.
What is the InChIKey of [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
The InChIKey is VRARBZPXAFLRSH-KQYCIJBUSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-20-9-7-13(24-26-18(22)28)11-12(20)3-4-14-15-5-6-17(25-27-19(23)29)21(15,2)10-8-16(14)20/h11,14-16H,3-10H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/b24-13-,25-17?/t14?,15?,16?,20-,21-/m0/s1.
What are the key properties of [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea?
[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea has a molecular weight of 416.60 g/mol, XLogP of 3.16, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea is sourced from PubChem (CID 172986154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).