1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea

C14H13ClN4OS — CID 697140

IUPAC1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C14H13ClN4OS/c15-12-5-3-10(4-6-12)8-17-14(21)19-18-13(20)11-2-1-7-16-9-11/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)
InChIKeyVUSBZHQCEASRGJ-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.04
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea

1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea (PubChem CID 697140) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea
PubChem CID697140
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C14H13ClN4OS/c15-12-5-3-10(4-6-12)8-17-14(21)19-18-13(20)11-2-1-7-16-9-11/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)
InChIKeyVUSBZHQCEASRGJ-UHFFFAOYSA-N
XLogP2.04
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 52.04
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-chlorobenzylidene)isonicotinohydrazide
CID 6861518
3-Pyridinecarboxylic acid, ((2-chlorophenyl)methylene)hydrazide, (E)-
CID 6862672
N-[(4-chlorophenyl)methyl]pyridine-3-carboxamide
CID 790421
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3-pyridylcarbonyl)hydrazine-1-carbothioamide
CID 2803205
N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 571790
N-Benzyl-6-chloro-nicotinamide
CID 857488
Anti-inflammatory agent 11
CID 10755646
N3-Benzyl-2-chloronicotinamide
CID 2794855
3-Pyridinecarboxylic acid, 2-(aminothioxomethyl)hydrazide, hydrochloride
CID 3048489
Nicotinic acid (4-chloro-benzylidene)-hydrazide
CID 6893814
2-chloro-N'-(3-pyridinylcarbonyl)benzohydrazide
CID 721347
2-(3-pyridinylcarbonyl)-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 970520

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea (CID 697140) is 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea is O=C(NNC(=S)NCc1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea?
The InChIKey is VUSBZHQCEASRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c15-12-5-3-10(4-6-12)8-17-14(21)19-18-13(20)11-2-1-7-16-9-11/h1-7,9H,8H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea?
1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea has a molecular weight of 320.81 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 697140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).