1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea

C30H35N2OPS — CID 130368285

IUPAC1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
SMILESC[C@@H](NC(=S)N[C@H]1c2ccccc2C[C@@H]1O)[C@@H]1CCCC1(C)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N2OPS/c1-21(31-29(35)32-28-25-17-10-9-12-22(25)20-27(28)33)26-18-11-19-30(26,2)34(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-10,12-17,21,26-28,33H,11,18-20H2,1-2H3,(H2,31,32,35)/t21-,26+,27+,28+,30?/m1/s1
InChIKeyKGSBJMKXZHGTCP-RKWHHYMCSA-N
MW502.66 g/mol
LogP5.19
Rot. Bonds6

About 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea

1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea (PubChem CID 130368285) has the molecular formula C30H35N2OPS and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
PubChem CID130368285
Molecular FormulaC30H35N2OPS
Molecular Weight502.66 g/mol
Exact Mass502.22
IUPAC Name1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
SMILESC[C@@H](NC(=S)N[C@H]1c2ccccc2C[C@@H]1O)[C@@H]1CCCC1(C)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35N2OPS/c1-21(31-29(35)32-28-25-17-10-9-12-22(25)20-27(28)33)26-18-11-19-30(26,2)34(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-10,12-17,21,26-28,33H,11,18-20H2,1-2H3,(H2,31,32,35)/t21-,26+,27+,28+,30?/m1/s1
InChIKeyKGSBJMKXZHGTCP-RKWHHYMCSA-N
XLogP5.19
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
CID 118687883
1-(diphenylphosphanylamino)-2,3-dihydro-1H-inden-2-ol
CID 4270592
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107180479
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 16720820
N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-1-oxopropan-2-yl]benzamide
CID 110903499
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 103870017
(1R,2S)-1-(2-methylpropylamino)-2,3-dihydro-1H-inden-2-ol
CID 103880518
2-acetamido-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbutanamide
CID 103819065
2-acetamido-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbutanamide
CID 103625684
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
The IUPAC name of 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea (CID 130368285) is 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea.
What is the SMILES notation for 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
The canonical SMILES for 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea is C[C@@H](NC(=S)N[C@H]1c2ccccc2C[C@@H]1O)[C@@H]1CCCC1(C)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
The InChIKey is KGSBJMKXZHGTCP-RKWHHYMCSA-N. The full InChI is InChI=1S/C30H35N2OPS/c1-21(31-29(35)32-28-25-17-10-9-12-22(25)20-27(28)33)26-18-11-19-30(26,2)34(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-10,12-17,21,26-28,33H,11,18-20H2,1-2H3,(H2,31,32,35)/t21-,26+,27+,28+,30?/m1/s1.
What are the key properties of 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea has a molecular weight of 502.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea is sourced from PubChem (CID 130368285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).