1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea

C31H47FN2OS — CID 145089950

IUPAC1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea
SMILESCC[C@H]1CC2C3CCC(CCCNC(=O)NSc4cccc(F)c4)C3(C)CC[C@@H]2C2(C)CCCCC12
InChIInChI=1S/C31H47FN2OS/c1-4-21-19-25-27-14-13-22(9-8-18-33-29(35)34-36-24-11-7-10-23(32)20-24)30(27,2)17-15-28(25)31(3)16-6-5-12-26(21)31/h7,10-11,20-22,25-28H,4-6,8-9,12-19H2,1-3H3,(H2,33,34,35)/t21-,22?,25?,26?,27?,28-,30?,31?/m0/s1
InChIKeyPYSOVSCPBJKUBH-AGMGMLDOSA-N
MW514.80 g/mol
LogP8.60
Rot. Bonds7

About 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea

1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea (PubChem CID 145089950) has the molecular formula C31H47FN2OS and a molecular weight of 514.80 g/mol. Its IUPAC name is 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea.

Molecular Properties

Compound Name1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea
PubChem CID145089950
Molecular FormulaC31H47FN2OS
Molecular Weight514.80 g/mol
Exact Mass514.34
IUPAC Name1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea
SMILESCC[C@H]1CC2C3CCC(CCCNC(=O)NSc4cccc(F)c4)C3(C)CC[C@@H]2C2(C)CCCCC12
InChIInChI=1S/C31H47FN2OS/c1-4-21-19-25-27-14-13-22(9-8-18-33-29(35)34-36-24-11-7-10-23(32)20-24)30(27,2)17-15-28(25)31(3)16-6-5-12-26(21)31/h7,10-11,20-22,25-28H,4-6,8-9,12-19H2,1-3H3,(H2,33,34,35)/t21-,22?,25?,26?,27?,28-,30?,31?/m0/s1
InChIKeyPYSOVSCPBJKUBH-AGMGMLDOSA-N
XLogP8.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea?
The IUPAC name of 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea (CID 145089950) is 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea.
What is the SMILES notation for 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea?
The canonical SMILES for 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea is CC[C@H]1CC2C3CCC(CCCNC(=O)NSc4cccc(F)c4)C3(C)CC[C@@H]2C2(C)CCCCC12.
What is the InChIKey of 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea?
The InChIKey is PYSOVSCPBJKUBH-AGMGMLDOSA-N. The full InChI is InChI=1S/C31H47FN2OS/c1-4-21-19-25-27-14-13-22(9-8-18-33-29(35)34-36-24-11-7-10-23(32)20-24)30(27,2)17-15-28(25)31(3)16-6-5-12-26(21)31/h7,10-11,20-22,25-28H,4-6,8-9,12-19H2,1-3H3,(H2,33,34,35)/t21-,22?,25?,26?,27?,28-,30?,31?/m0/s1.
What are the key properties of 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea?
1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea has a molecular weight of 514.80 g/mol, XLogP of 8.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea is sourced from PubChem (CID 145089950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).