1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea

C36H38N3PS — CID 118687818

IUPAC1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea
SMILESC[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@H](c1ccccc1)N(C)C)[C@@H]1C=CC=C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N3PS/c1-27(32-25-16-26-33(32)40(30-21-12-6-13-22-30)31-23-14-7-15-24-31)37-36(41)38-34(28-17-8-4-9-18-28)35(39(2)3)29-19-10-5-11-20-29/h4-27,32,34-35H,1-3H3,(H2,37,38,41)/t27-,32+,34+,35+/m1/s1
InChIKeyMRQFYMBTBNTARA-OADAKKCXSA-N
MW575.76 g/mol
LogP7.09
Rot. Bonds10

About 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea

1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea (PubChem CID 118687818) has the molecular formula C36H38N3PS and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea
PubChem CID118687818
Molecular FormulaC36H38N3PS
Molecular Weight575.76 g/mol
Exact Mass575.25
IUPAC Name1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea
SMILESC[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@H](c1ccccc1)N(C)C)[C@@H]1C=CC=C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N3PS/c1-27(32-25-16-26-33(32)40(30-21-12-6-13-22-30)31-23-14-7-15-24-31)37-36(41)38-34(28-17-8-4-9-18-28)35(39(2)3)29-19-10-5-11-20-29/h4-27,32,34-35H,1-3H3,(H2,37,38,41)/t27-,32+,34+,35+/m1/s1
InChIKeyMRQFYMBTBNTARA-OADAKKCXSA-N
XLogP7.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 57.09
H-Bond Donors ≤ 52
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

(1R)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-[(1S)-1-phenylethyl]ethanamine
CID 87708719
(1R)-N-diphenylphosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethanamine
CID 87789367
2-diphenylphosphanyl-N-[(1R)-1-phenylethyl]cyclopenta-2,4-diene-1-carboxamide
CID 101436749
(1R)-N-bis(3,4-difluorophenyl)phosphanyl-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N-methylethanamine
CID 87794428
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane
CID 15302428
(1S,2S)-N,N,N'-trimethyl-1,2-diphenylethane-1,2-diamine
CID 11448338
(1R)-N-[[2-bis(3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methyl]-N-methyl-1-phenylethanamine
CID 101163703
(1R)-1-[2-[chloro(methyl)phosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
CID 89256715
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
(1S)-1-[2-[(R)-dimethylamino(phenyl)methyl]cyclopenta-2,4-dien-1-yl]ethanol
CID 101152941
(5-fluorocyclopenta-1,3-dien-1-yl)-diphenylphosphane
CID 176541891

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea?
The IUPAC name of 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea (CID 118687818) is 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea?
The canonical SMILES for 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea is C[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@H](c1ccccc1)N(C)C)[C@@H]1C=CC=C1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea?
The InChIKey is MRQFYMBTBNTARA-OADAKKCXSA-N. The full InChI is InChI=1S/C36H38N3PS/c1-27(32-25-16-26-33(32)40(30-21-12-6-13-22-30)31-23-14-7-15-24-31)37-36(41)38-34(28-17-8-4-9-18-28)35(39(2)3)29-19-10-5-11-20-29/h4-27,32,34-35H,1-3H3,(H2,37,38,41)/t27-,32+,34+,35+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea?
1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea has a molecular weight of 575.76 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-3-[(1R)-1-[(1S)-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]ethyl]thiourea is sourced from PubChem (CID 118687818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).