2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide

C14H11ClN4O2S — CID 3534444

IUPAC2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Cl)c1ccncc1
InChIInChI=1S/C14H11ClN4O2S/c15-11-4-2-1-3-10(11)13(21)17-14(22)19-18-12(20)9-5-7-16-8-6-9/h1-8H,(H,18,20)(H2,17,19,21,22)
InChIKeyJAFCLMQTLZPUPZ-UHFFFAOYSA-N
MW334.79 g/mol
LogP1.68
Rot. Bonds2

About 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide

2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide (PubChem CID 3534444) has the molecular formula C14H11ClN4O2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
PubChem CID3534444
Molecular FormulaC14H11ClN4O2S
Molecular Weight334.79 g/mol
Exact Mass334.03
IUPAC Name2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1Cl)c1ccncc1
InChIInChI=1S/C14H11ClN4O2S/c15-11-4-2-1-3-10(11)13(21)17-14(22)19-18-12(20)9-5-7-16-8-6-9/h1-8H,(H,18,20)(H2,17,19,21,22)
InChIKeyJAFCLMQTLZPUPZ-UHFFFAOYSA-N
XLogP1.68
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3298807
2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
CID 175208725
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3291335
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523048
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
N'-[5-amino-6-[2-(2-chlorobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151292
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide (CID 3534444) is 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1Cl)c1ccncc1.
What is the InChIKey of 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The InChIKey is JAFCLMQTLZPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S/c15-11-4-2-1-3-10(11)13(21)17-14(22)19-18-12(20)9-5-7-16-8-6-9/h1-8H,(H,18,20)(H2,17,19,21,22).
What are the key properties of 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide has a molecular weight of 334.79 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3534444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).