1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C22H27N3OS — CID 100670865

IUPAC1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)c1
InChIInChI=1S/C22H27N3OS/c1-14-7-8-15(2)19(12-14)17(4)23-22(27)24-18-9-10-20(16(3)13-18)25-11-5-6-21(25)26/h7-10,12-13,17H,5-6,11H2,1-4H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyBHQBWELVNJRXTM-KRWDZBQOSA-N
MW381.55 g/mol
LogP4.79
Rot. Bonds4

About 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100670865) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100670865
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)c1
InChIInChI=1S/C22H27N3OS/c1-14-7-8-15(2)19(12-14)17(4)23-22(27)24-18-9-10-20(16(3)13-18)25-11-5-6-21(25)26/h7-10,12-13,17H,5-6,11H2,1-4H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyBHQBWELVNJRXTM-KRWDZBQOSA-N
XLogP4.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.79
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-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747067
1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133215393
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133218221
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100659464
1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100731644
2,5-dimethyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 42140184
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99131234
N-(2,5-dimethylphenyl)-2-[3-methyl-4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 42935087
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(propan-2-ylamino)acetamide
CID 60718577

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100670865) is 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)c1.
What is the InChIKey of 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is BHQBWELVNJRXTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-14-7-8-15(2)19(12-14)17(4)23-22(27)24-18-9-10-20(16(3)13-18)25-11-5-6-21(25)26/h7-10,12-13,17H,5-6,11H2,1-4H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 381.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100670865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).