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

C18H21ClN2S — CID 27516908

IUPAC1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c([C@H](C)NC(=S)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H21ClN2S/c1-12-4-5-13(2)17(10-12)14(3)21-18(22)20-11-15-6-8-16(19)9-7-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyOQLPHKPQDZWNCX-AWEZNQCLSA-N
MW332.90 g/mol
LogP4.68
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea (PubChem CID 27516908) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
PubChem CID27516908
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c([C@H](C)NC(=S)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H21ClN2S/c1-12-4-5-13(2)17(10-12)14(3)21-18(22)20-11-15-6-8-16(19)9-7-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyOQLPHKPQDZWNCX-AWEZNQCLSA-N
XLogP4.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19675189
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327139
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 99130682
3-(4-chlorophenyl)sulfanyl-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 132652863
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
(2S)-2-(4-chlorophenoxy)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130938

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea (CID 27516908) is 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea is Cc1ccc(C)c([C@H](C)NC(=S)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The InChIKey is OQLPHKPQDZWNCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-12-4-5-13(2)17(10-12)14(3)21-18(22)20-11-15-6-8-16(19)9-7-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea has a molecular weight of 332.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 27516908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).