1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea

C22H23N3S — CID 100747846

IUPAC1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(C)n2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H23N3S/c1-15-12-13-19(16(2)14-15)21(18-9-5-4-6-10-18)25-22(26)24-20-11-7-8-17(3)23-20/h4-14,21H,1-3H3,(H2,23,24,25,26)/t21-/m0/s1
InChIKeyHWMAODTZCQWBJH-NRFANRHFSA-N
MW361.51 g/mol
LogP5.08
Rot. Bonds4

About 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100747846) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100747846
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(C)n2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H23N3S/c1-15-12-13-19(16(2)14-15)21(18-9-5-4-6-10-18)25-22(26)24-20-11-7-8-17(3)23-20/h4-14,21H,1-3H3,(H2,23,24,25,26)/t21-/m0/s1
InChIKeyHWMAODTZCQWBJH-NRFANRHFSA-N
XLogP5.08
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.08
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-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133216326
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215409
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-[1-(2,5-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154446
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100747897
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100747846) is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1ccc([C@@H](NC(=S)Nc2cccc(C)n2)c2ccccc2)c(C)c1.
What is the InChIKey of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is HWMAODTZCQWBJH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3S/c1-15-12-13-19(16(2)14-15)21(18-9-5-4-6-10-18)25-22(26)24-20-11-7-8-17(3)23-20/h4-14,21H,1-3H3,(H2,23,24,25,26)/t21-/m0/s1.
What are the key properties of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 361.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100747846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).