1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea

C20H18ClN3S — CID 9232692

IUPAC1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C20H18ClN3S/c1-14-17(21)8-5-9-18(14)23-20(25)24-19(15-6-3-2-4-7-15)16-10-12-22-13-11-16/h2-13,19H,1H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyDSZBJTNPHVZLLT-IBGZPJMESA-N
MW367.91 g/mol
LogP5.12
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (PubChem CID 9232692) has the molecular formula C20H18ClN3S and a molecular weight of 367.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
PubChem CID9232692
Molecular FormulaC20H18ClN3S
Molecular Weight367.91 g/mol
Exact Mass367.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C20H18ClN3S/c1-14-17(21)8-5-9-18(14)23-20(25)24-19(15-6-3-2-4-7-15)16-10-12-22-13-11-16/h2-13,19H,1H3,(H2,23,24,25)/t19-/m0/s1
InChIKeyDSZBJTNPHVZLLT-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-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100657906
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-(3-chloro-2-methylphenyl)-3-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiourea
CID 8563284
1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9233103
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea
CID 91086354

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (CID 9232692) is 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is Cc1c(Cl)cccc1NC(=S)N[C@@H](c1ccccc1)c1ccncc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The InChIKey is DSZBJTNPHVZLLT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18ClN3S/c1-14-17(21)8-5-9-18(14)23-20(25)24-19(15-6-3-2-4-7-15)16-10-12-22-13-11-16/h2-13,19H,1H3,(H2,23,24,25)/t19-/m0/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
1-(3-chloro-2-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-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is sourced from PubChem (CID 9232692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).