4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide

C14H14ClN3OS — CID 114484111

IUPAC4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CSc1ncccc1Cl
InChIInChI=1S/C14H14ClN3OS/c1-9-7-10(13(16)18-19)4-5-11(9)8-20-14-12(15)3-2-6-17-14/h2-7,19H,8H2,1H3,(H2,16,18)
InChIKeyKARYQAJGSOYESH-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.43
Rot. Bonds4

About 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide

4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 114484111) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID114484111
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CSc1ncccc1Cl
InChIInChI=1S/C14H14ClN3OS/c1-9-7-10(13(16)18-19)4-5-11(9)8-20-14-12(15)3-2-6-17-14/h2-7,19H,8H2,1H3,(H2,16,18)
InChIKeyKARYQAJGSOYESH-UHFFFAOYSA-N
XLogP3.43
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.43
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-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77037069
3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025
4-[(4-bromophenyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484073
4-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77024995
N'-hydroxy-3-methyl-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780335
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
4-[(4-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483201
4-[(3-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483210

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide (CID 114484111) is 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CSc1ncccc1Cl.
What is the InChIKey of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is KARYQAJGSOYESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-9-7-10(13(16)18-19)4-5-11(9)8-20-14-12(15)3-2-6-17-14/h2-7,19H,8H2,1H3,(H2,16,18).
What are the key properties of 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 307.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114484111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).