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

C15H13ClN4O2S — CID 3298807

IUPAC2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)c(Cl)c1
InChIInChI=1S/C15H13ClN4O2S/c1-9-2-3-11(12(16)8-9)14(22)18-15(23)20-19-13(21)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,21)(H2,18,20,22,23)
InChIKeyRKEBKCYHEFQYOZ-UHFFFAOYSA-N
MW348.82 g/mol
LogP1.99
Rot. Bonds2

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

2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide (PubChem CID 3298807) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
PubChem CID3298807
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)c(Cl)c1
InChIInChI=1S/C15H13ClN4O2S/c1-9-2-3-11(12(16)8-9)14(22)18-15(23)20-19-13(21)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,21)(H2,18,20,22,23)
InChIKeyRKEBKCYHEFQYOZ-UHFFFAOYSA-N
XLogP1.99
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 51.99
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-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109
methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178688
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3291335
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3508977
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3302859
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
CID 71952051
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide (CID 3298807) is 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
The InChIKey is RKEBKCYHEFQYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-9-2-3-11(12(16)8-9)14(22)18-15(23)20-19-13(21)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,21)(H2,18,20,22,23).
What are the key properties of 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide?
2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide has a molecular weight of 348.82 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3298807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).