1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea

C14H14ClN3S — CID 19686142

IUPAC1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H14ClN3S/c1-9-5-3-8-13(16-9)18-14(19)17-12-7-4-6-11(15)10(12)2/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyQRGOPLYRXHTCFC-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.16
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 19686142) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID19686142
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H14ClN3S/c1-9-5-3-8-13(16-9)18-14(19)17-12-7-4-6-11(15)10(12)2/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyQRGOPLYRXHTCFC-UHFFFAOYSA-N
XLogP4.16
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.16
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-methylthiourea
CID 976431
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925
1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
CID 8655412
N-(3-chloro-2-methylphenyl)-6-methylpyridine-2-carboxamide
CID 31759188
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
methyl N-(3-chloro-2-methylphenyl)carbamodithioate
CID 12754788
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
N-(2-chlorophenyl)-6-methylpyridin-2-amine
CID 119089748
1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 2207015
1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea
CID 18524374
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea (CID 19686142) is 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is QRGOPLYRXHTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-5-3-8-13(16-9)18-14(19)17-12-7-4-6-11(15)10(12)2/h3-8H,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 291.81 g/mol, XLogP of 4.16, 2 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-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 19686142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).