1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea

C24H36N2S — CID 155564630

IUPAC1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C24H36N2S/c1-6-14-25-22(27)26-16-23(4)12-7-13-24(5)20-10-8-18(17(2)3)15-19(20)9-11-21(23)24/h6,8,10,15,17,21H,1,7,9,11-14,16H2,2-5H3,(H2,25,26,27)/t21-,23-,24+/m0/s1
InChIKeyXRCYALUBUJHLDO-OEMFJLHTSA-N
MW384.63 g/mol
LogP5.47
Rot. Bonds5

About 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea

1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea (PubChem CID 155564630) has the molecular formula C24H36N2S and a molecular weight of 384.63 g/mol. Its IUPAC name is 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea
PubChem CID155564630
Molecular FormulaC24H36N2S
Molecular Weight384.63 g/mol
Exact Mass384.26
IUPAC Name1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C24H36N2S/c1-6-14-25-22(27)26-16-23(4)12-7-13-24(5)20-10-8-18(17(2)3)15-19(20)9-11-21(23)24/h6,8,10,15,17,21H,1,7,9,11-14,16H2,2-5H3,(H2,25,26,27)/t21-,23-,24+/m0/s1
InChIKeyXRCYALUBUJHLDO-OEMFJLHTSA-N
XLogP5.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea (CID 155564630) is 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea?
The InChIKey is XRCYALUBUJHLDO-OEMFJLHTSA-N. The full InChI is InChI=1S/C24H36N2S/c1-6-14-25-22(27)26-16-23(4)12-7-13-24(5)20-10-8-18(17(2)3)15-19(20)9-11-21(23)24/h6,8,10,15,17,21H,1,7,9,11-14,16H2,2-5H3,(H2,25,26,27)/t21-,23-,24+/m0/s1.
What are the key properties of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea?
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea has a molecular weight of 384.63 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 155564630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).