1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C26H27N3OS — CID 100747696

IUPAC1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C26H27N3OS/c1-18-10-15-23(19(2)17-18)25(20-7-4-3-5-8-20)28-26(31)27-21-11-13-22(14-12-21)29-16-6-9-24(29)30/h3-5,7-8,10-15,17,25H,6,9,16H2,1-2H3,(H2,27,28,31)/t25-/m0/s1
InChIKeyQSBGFRVSWZXFQN-VWLOTQADSA-N
MW429.59 g/mol
LogP5.51
Rot. Bonds5

About 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100747696) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100747696
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C26H27N3OS/c1-18-10-15-23(19(2)17-18)25(20-7-4-3-5-8-20)28-26(31)27-21-11-13-22(14-12-21)29-16-6-9-24(29)30/h3-5,7-8,10-15,17,25H,6,9,16H2,1-2H3,(H2,27,28,31)/t25-/m0/s1
InChIKeyQSBGFRVSWZXFQN-VWLOTQADSA-N
XLogP5.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133215393
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100659464
N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 100639599
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133218221
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747067
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-2-phenylacetamide
CID 8967220
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100747696) is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)c(C)c1.
What is the InChIKey of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is QSBGFRVSWZXFQN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-18-10-15-23(19(2)17-18)25(20-7-4-3-5-8-20)28-26(31)27-21-11-13-22(14-12-21)29-16-6-9-24(29)30/h3-5,7-8,10-15,17,25H,6,9,16H2,1-2H3,(H2,27,28,31)/t25-/m0/s1.
What are the key properties of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 429.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100747696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).