N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide

C14H12ClN3OS — CID 66462420

IUPACN-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccncc2Cl)cc1
InChIInChI=1S/C14H12ClN3OS/c15-12-8-17-6-5-11(12)14(19)18-7-9-1-3-10(4-2-9)13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19)
InChIKeyKJFJITCMNFJVMJ-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.30
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide

N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide (PubChem CID 66462420) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
PubChem CID66462420
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccncc2Cl)cc1
InChIInChI=1S/C14H12ClN3OS/c15-12-8-17-6-5-11(12)14(19)18-7-9-1-3-10(4-2-9)13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19)
InChIKeyKJFJITCMNFJVMJ-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-3-chloropyridine-4-carboxamide
CID 66482036
3-chloro-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 66462440
N-(3-amino-3-sulfanylidenepropyl)-3-chloropyridine-4-carboxamide
CID 66462619
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
3-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-4-carboxamide
CID 66482974
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66484344
3-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)pyridine-4-carboxamide
CID 105062327
3-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66483783
N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
CID 62309633
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide
CID 66462226
3-chloro-N-[(2-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 115667770
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide (CID 66462420) is N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide is NC(=S)c1ccc(CNC(=O)c2ccncc2Cl)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide?
The InChIKey is KJFJITCMNFJVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-12-8-17-6-5-11(12)14(19)18-7-9-1-3-10(4-2-9)13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide is sourced from PubChem (CID 66462420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).