1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea

C14H13ClN4OS — CID 26837626

IUPAC1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN4OS/c15-12-7-6-11(9-16-12)13(20)18-19-14(21)17-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)
InChIKeyOTCRXZSHIZKPBX-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.04
Rot. Bonds3

About 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea

1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea (PubChem CID 26837626) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
PubChem CID26837626
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN4OS/c15-12-7-6-11(9-16-12)13(20)18-19-14(21)17-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)
InChIKeyOTCRXZSHIZKPBX-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[[4-(phenylmethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 46456887
1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
CID 7977781
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
6-chloro-N-[[2-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 110902455
6-chloro-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 24903422
N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 7977854
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
1-benzyl-3-[[4-(ethylsulfamoyl)benzoyl]amino]thiourea
CID 35785840
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478408
N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 26837214
N-(1-benzylpyrazol-4-yl)-6-chloropyridine-3-carboxamide
CID 60526938

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea (CID 26837626) is 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)nc1.
What is the InChIKey of 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
The InChIKey is OTCRXZSHIZKPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c15-12-7-6-11(9-16-12)13(20)18-19-14(21)17-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea?
1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]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-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 26837626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).