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

C22H27N3OS — CID 100654739

IUPAC1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C22H27N3OS/c1-16(2)15-20(17-7-4-3-5-8-17)24-22(27)23-18-10-12-19(13-11-18)25-14-6-9-21(25)26/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyBPAXJVZTKQJHNW-FQEVSTJZSA-N
MW381.55 g/mol
LogP4.89
Rot. Bonds6

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

1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100654739) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100654739
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C22H27N3OS/c1-16(2)15-20(17-7-4-3-5-8-17)24-22(27)23-18-10-12-19(13-11-18)25-14-6-9-21(25)26/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyBPAXJVZTKQJHNW-FQEVSTJZSA-N
XLogP4.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.89
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-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100646658
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100657273
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133215393
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100654739) is 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CC(C)C[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is BPAXJVZTKQJHNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16(2)15-20(17-7-4-3-5-8-17)24-22(27)23-18-10-12-19(13-11-18)25-14-6-9-21(25)26/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,23,24,27)/t20-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 381.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100654739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).