1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea

C22H21ClN2S — CID 100747275

IUPAC1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccccc2Cl)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21ClN2S/c1-15-12-13-18(16(2)14-15)21(17-8-4-3-5-9-17)25-22(26)24-20-11-7-6-10-19(20)23/h3-14,21H,1-2H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyLPMDYURMNJOWHZ-NRFANRHFSA-N
MW380.94 g/mol
LogP6.03
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea

1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea (PubChem CID 100747275) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
PubChem CID100747275
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccccc2Cl)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21ClN2S/c1-15-12-13-18(16(2)14-15)21(17-8-4-3-5-9-17)25-22(26)24-20-11-7-6-10-19(20)23/h3-14,21H,1-2H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyLPMDYURMNJOWHZ-NRFANRHFSA-N
XLogP6.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 56.03
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-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100657906
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747846
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747914

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea (CID 100747275) is 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccccc2Cl)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The InChIKey is LPMDYURMNJOWHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21ClN2S/c1-15-12-13-18(16(2)14-15)21(17-8-4-3-5-9-17)25-22(26)24-20-11-7-6-10-19(20)23/h3-14,21H,1-2H3,(H2,24,25,26)/t21-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea has a molecular weight of 380.94 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100747275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).