1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea

C26H27N3OS — CID 100659464

IUPAC1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccccc1
InChIInChI=1S/C26H27N3OS/c1-18-9-6-7-12-22(18)25(20-10-4-3-5-11-20)28-26(31)27-21-14-15-23(19(2)17-21)29-16-8-13-24(29)30/h3-7,9-12,14-15,17,25H,8,13,16H2,1-2H3,(H2,27,28,31)/t25-/m0/s1
InChIKeySADKKZDWSWJVFO-VWLOTQADSA-N
MW429.59 g/mol
LogP5.51
Rot. Bonds5

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

1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100659464) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
PubChem CID100659464
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccccc1
InChIInChI=1S/C26H27N3OS/c1-18-9-6-7-12-22(18)25(20-10-4-3-5-11-20)28-26(31)27-21-14-15-23(19(2)17-21)29-16-8-13-24(29)30/h3-7,9-12,14-15,17,25H,8,13,16H2,1-2H3,(H2,27,28,31)/t25-/m0/s1
InChIKeySADKKZDWSWJVFO-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-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100670865
1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100731644
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747067
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 7686624
1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215751
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133215227
4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoic acid
CID 45393767
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 121054590
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 133154725

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea (CID 100659464) is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea is Cc1ccccc1[C@@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccccc1.
What is the InChIKey of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is SADKKZDWSWJVFO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-18-9-6-7-12-22(18)25(20-10-4-3-5-11-20)28-26(31)27-21-14-15-23(19(2)17-21)29-16-8-13-24(29)30/h3-7,9-12,14-15,17,25H,8,13,16H2,1-2H3,(H2,27,28,31)/t25-/m0/s1.
What are the key properties of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]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-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100659464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).