1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea

C20H18ClN3S — CID 9232815

IUPAC1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)N[C@@H](c2ccccc2)c2ccncc2)cc1Cl
InChIInChI=1S/C20H18ClN3S/c1-14-7-8-17(13-18(14)21)23-20(25)24-19(15-5-3-2-4-6-15)16-9-11-22-12-10-16/h2-13,19H,1H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyJALRXLHFVFKCDI-IBGZPJMESA-N
MW367.91 g/mol
LogP5.12
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (PubChem CID 9232815) has the molecular formula C20H18ClN3S and a molecular weight of 367.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
PubChem CID9232815
Molecular FormulaC20H18ClN3S
Molecular Weight367.91 g/mol
Exact Mass367.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)N[C@@H](c2ccccc2)c2ccncc2)cc1Cl
InChIInChI=1S/C20H18ClN3S/c1-14-7-8-17(13-18(14)21)23-20(25)24-19(15-5-3-2-4-6-15)16-9-11-22-12-10-16/h2-13,19H,1H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyJALRXLHFVFKCDI-IBGZPJMESA-N
XLogP5.12
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.91
LogP ≤ 55.12
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-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (CID 9232815) is 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is Cc1ccc(NC(=S)N[C@@H](c2ccccc2)c2ccncc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The InChIKey is JALRXLHFVFKCDI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18ClN3S/c1-14-7-8-17(13-18(14)21)23-20(25)24-19(15-5-3-2-4-6-15)16-9-11-22-12-10-16/h2-13,19H,1H3,(H2,23,24,25)/t19-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea has a molecular weight of 367.91 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is sourced from PubChem (CID 9232815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).