2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide

C13H12ClN3OS — CID 136981715

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H12ClN3OS/c14-11-3-1-9(2-4-11)8-19-12-7-10(5-6-16-12)13(15)17-18/h1-7,18H,8H2,(H2,15,17)
InChIKeyMHVUGFJWEGVYGQ-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.12
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide

2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide (PubChem CID 136981715) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide
PubChem CID136981715
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H12ClN3OS/c14-11-3-1-9(2-4-11)8-19-12-7-10(5-6-16-12)13(15)17-18/h1-7,18H,8H2,(H2,15,17)
InChIKeyMHVUGFJWEGVYGQ-UHFFFAOYSA-N
XLogP3.12
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide
CID 3002199
N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide
CID 136980176
N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)pyridine-4-carboximidamide
CID 136829662
N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107780293
3-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 24702087
4-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003010
2-fluoro-N'-hydroxypyridine-4-carboximidamide
CID 137242090
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 136925035
5-chloro-2-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77056964
2-(2,2-difluoroethoxy)-N'-hydroxypyridine-4-carboximidamide
CID 155271721
3-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 102668464

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide (CID 136981715) is 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide is N/C(=N/O)c1ccnc(SCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide?
The InChIKey is MHVUGFJWEGVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-11-3-1-9(2-4-11)8-19-12-7-10(5-6-16-12)13(15)17-18/h1-7,18H,8H2,(H2,15,17).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide?
2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide has a molecular weight of 293.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide is sourced from PubChem (CID 136981715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).