[[(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

C21H34N6S2 — CID 124905655

IUPAC[[(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
SMILESC[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=NNC(N)=S)CC[C@@H]12
InChIInChI=1S/C21H34N6S2/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/h12,14-16H,3-11H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/t12-,14+,15-,16+,20-,21-/m0/s1
InChIKeyMEXIFKWHLHNKJI-ZUPCMDOMSA-N
MW434.68 g/mol
LogP3.41
Rot. Bonds2

About [[(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

[[(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 (PubChem CID 124905655) has the molecular formula C21H34N6S2 and a molecular weight of 434.68 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID124905655
Molecular FormulaC21H34N6S2
Molecular Weight434.68 g/mol
Exact Mass434.23
IUPAC Name[[(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
SMILESC[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=NNC(N)=S)CC[C@@H]12
InChIInChI=1S/C21H34N6S2/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/h12,14-16H,3-11H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/t12-,14+,15-,16+,20-,21-/m0/s1
InChIKeyMEXIFKWHLHNKJI-ZUPCMDOMSA-N
XLogP3.41
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.68
LogP ≤ 53.41
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'}

Analyze [[(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 with MolForge

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Related Compounds

[(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
(NZ)-N-[(3Z,5S,8R,9S,10S,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 99569058
N-[(3E,5S,10S,13S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 172916707
[(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
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
CID 124897208
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
[(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
N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide
CID 172934815
[(3S,5S,8R,9R,10S,13S,14S,17E)-17-(acetylhydrazinylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 7088488

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=NNC(N)=S)CC[C@@H]12.
What is the InChIKey of [[(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?
The InChIKey is MEXIFKWHLHNKJI-ZUPCMDOMSA-N. The full InChI is InChI=1S/C21H34N6S2/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/h12,14-16H,3-11H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/t12-,14+,15-,16+,20-,21-/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 434.68 g/mol, XLogP of 3.41, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 124905655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).