1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea

C14H13ClN4OS — CID 1490574

IUPAC1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C14H13ClN4OS/c1-9-7-11(15)4-5-12(9)17-14(21)19-18-13(20)10-3-2-6-16-8-10/h2-8H,1H3,(H,18,20)(H2,17,19,21)
InChIKeySNEYJMIFOHEREN-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.67
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea

1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea (PubChem CID 1490574) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea
PubChem CID1490574
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C14H13ClN4OS/c1-9-7-11(15)4-5-12(9)17-14(21)19-18-13(20)10-3-2-6-16-8-10/h2-8H,1H3,(H,18,20)(H2,17,19,21)
InChIKeySNEYJMIFOHEREN-UHFFFAOYSA-N
XLogP2.67
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 10598173
N-(2,4-dichlorophenyl)-4-oxo-4-[2-(pyridine-3-carbonyl)hydrazinyl]butanamide
CID 4922776
5-N-(4-chloro-2-methylphenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106048
N'-(4-chloro-2-iodobenzoyl)pyridine-3-carbohydrazide
CID 39716932
N-(4-iodo-2,5-dimethylphenyl)pyridine-3-carboxamide
CID 2209331
N-(4-chloro-2-methylphenyl)-6-methylpyridine-3-carboxamide
CID 18148116
N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
CID 2286504
N-[2-(4-chlorophenyl)-4-methylphenyl]pyridine-3-carboxamide
CID 110442905
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
4-chloro-2-(pyridine-3-carbonylamino)benzoic acid
CID 16772480
N-[2-(2,4-dimethylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705466
N-(2-methyl-4-sulfamoylphenyl)pyridine-3-carboxamide
CID 43246544

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea (CID 1490574) is 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea is Cc1cc(Cl)ccc1NC(=S)NNC(=O)c1cccnc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea?
The InChIKey is SNEYJMIFOHEREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-9-7-11(15)4-5-12(9)17-14(21)19-18-13(20)10-3-2-6-16-8-10/h2-8H,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea?
1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea has a molecular weight of 320.81 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 1490574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).