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

C29H29N2OPS — CID 118687883

IUPAC1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)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)C1=C(P(c2ccccc2)c2ccccc2)C=CC1
InChIInChI=1S/C29H29N2OPS/c1-20(30-29(34)31-28-25-16-9-8-11-21(25)19-26(28)32)24-17-10-18-27(24)33(22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-16,18,20,26,28,32H,17,19H2,1H3,(H2,30,31,34)/t20-,26+,28+/m1/s1
InChIKeyIBLLUALLQMVLIO-PBZMZIQDSA-N
MW484.61 g/mol
LogP4.84
Rot. Bonds6

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

1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea (PubChem CID 118687883) has the molecular formula C29H29N2OPS and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
PubChem CID118687883
Molecular FormulaC29H29N2OPS
Molecular Weight484.61 g/mol
Exact Mass484.17
IUPAC Name1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)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)C1=C(P(c2ccccc2)c2ccccc2)C=CC1
InChIInChI=1S/C29H29N2OPS/c1-20(30-29(34)31-28-25-16-9-8-11-21(25)19-26(28)32)24-17-10-18-27(24)33(22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-16,18,20,26,28,32H,17,19H2,1H3,(H2,30,31,34)/t20-,26+,28+/m1/s1
InChIKeyIBLLUALLQMVLIO-PBZMZIQDSA-N
XLogP4.84
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.84
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-(4-methylphenyl)sulfonylthiourea
CID 118687923
1-[(1R)-1-[(1S)-2-diphenylphosphanyl-2-methylcyclopentyl]ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
CID 130368285
[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphonic acid
CID 118687805
CID 166444081
CID 166444081
1-(diphenylphosphanylamino)-2,3-dihydro-1H-inden-2-ol
CID 4270592
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
(1R,2S)-1-(2-methylpropylamino)-2,3-dihydro-1H-inden-2-ol
CID 103880518
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 110895962
2-acetamido-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbutanamide
CID 103819065

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
The IUPAC name of 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) is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
The canonical SMILES for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)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)C1=C(P(c2ccccc2)c2ccccc2)C=CC1.
What is the InChIKey of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
The InChIKey is IBLLUALLQMVLIO-PBZMZIQDSA-N. The full InChI is InChI=1S/C29H29N2OPS/c1-20(30-29(34)31-28-25-16-9-8-11-21(25)19-26(28)32)24-17-10-18-27(24)33(22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-16,18,20,26,28,32H,17,19H2,1H3,(H2,30,31,34)/t20-,26+,28+/m1/s1.
What are the key properties of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea?
1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea has a molecular weight of 484.61 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea is sourced from PubChem (CID 118687883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).