3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide

C14H13ClN2OS — CID 76984290

IUPAC3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
SMILESCc1cccc(Sc2ccc(C(N)=NO)cc2Cl)c1
InChIInChI=1S/C14H13ClN2OS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)15)14(16)17-18/h2-8,18H,1H3,(H2,16,17)
InChIKeyDWNCRIGFKGBZBC-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.89
Rot. Bonds3

About 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide

3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide (PubChem CID 76984290) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
PubChem CID76984290
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
SMILESCc1cccc(Sc2ccc(C(N)=NO)cc2Cl)c1
InChIInChI=1S/C14H13ClN2OS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)15)14(16)17-18/h2-8,18H,1H3,(H2,16,17)
InChIKeyDWNCRIGFKGBZBC-UHFFFAOYSA-N
XLogP3.89
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(3-bromophenyl)sulfanyl-3-chloro-N'-hydroxybenzenecarboximidamide
CID 76999831
3-fluoro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 61244530
2-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 55152258
N'-hydroxy-3-methylbenzenecarboximidamide
CID 162202893
3-chloro-4-(N,3-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984280
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 102668485
3-chloro-N'-hydroxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 76984490
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 113431722
5-chloro-2-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 55101609
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112739
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 54933782

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide (CID 76984290) is 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide is Cc1cccc(Sc2ccc(C(N)=NO)cc2Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
The InChIKey is DWNCRIGFKGBZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)15)14(16)17-18/h2-8,18H,1H3,(H2,16,17).
What are the key properties of 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide has a molecular weight of 292.79 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 76984290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).