N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide

C14H12ClN3OS — CID 66462226

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)c2ccncc2Cl)cc1
InChIInChI=1S/C14H12ClN3OS/c15-12-8-17-6-5-11(12)14(19)18-10-3-1-9(2-4-10)7-13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19)
InChIKeyJYSMKGVVXRGKCS-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.82
Rot. Bonds4

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide (PubChem CID 66462226) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide
PubChem CID66462226
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)c2ccncc2Cl)cc1
InChIInChI=1S/C14H12ClN3OS/c15-12-8-17-6-5-11(12)14(19)18-10-3-1-9(2-4-10)7-13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19)
InChIKeyJYSMKGVVXRGKCS-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-amino-2-sulfanylideneethyl)phenyl]-3-fluoropyridine-4-carboxamide
CID 64949504
N-(3-amino-3-sulfanylidenepropyl)-3-chloropyridine-4-carboxamide
CID 66462619
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
N-(4-carbamoyl-3-chlorophenyl)-4-chloropyridine-3-carboxamide
CID 81226788
3-chloro-N-(4-propoxyphenyl)pyridine-4-carboxamide
CID 66483370
3-chloro-N-(3-chloro-4-nitrophenyl)pyridine-4-carboxamide
CID 79118519
2-[4-[(3-chloropyridine-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 138041122
3-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-4-carboxamide
CID 66484493
3-chloro-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 66483334
3-chloro-N-(4-pyrazol-1-ylphenyl)pyridine-4-carboxamide
CID 66483325
3-chloro-N-[4-(1,3-dioxolan-2-yl)phenyl]pyridine-4-carboxamide
CID 106913068
N-(3-bromo-4-nitrophenyl)-3-chloropyridine-4-carboxamide
CID 82864701

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide (CID 66462226) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide is NC(=S)Cc1ccc(NC(=O)c2ccncc2Cl)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide?
The InChIKey is JYSMKGVVXRGKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-12-8-17-6-5-11(12)14(19)18-10-3-1-9(2-4-10)7-13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-chloropyridine-4-carboxamide is sourced from PubChem (CID 66462226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).