3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide

C14H12Cl2N2S — CID 114790503

IUPAC3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c15-11-4-1-9(2-5-11)8-19-13-6-3-10(14(17)18)7-12(13)16/h1-7H,8H2,(H3,17,18)
InChIKeyYSWSKEBXTLIWNW-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.57
Rot. Bonds4

About 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide

3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide (PubChem CID 114790503) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
PubChem CID114790503
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c15-11-4-1-9(2-5-11)8-19-13-6-3-10(14(17)18)7-12(13)16/h1-7H,8H2,(H3,17,18)
InChIKeyYSWSKEBXTLIWNW-UHFFFAOYSA-N
XLogP4.57
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790495
3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzenecarboximidamide
CID 55223593
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
CID 114790509
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750100
3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
CID 55176767
2-bromo-6-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114884449
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 103288569
3-chloro-4-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63087256
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-chloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzenecarboximidamide
CID 63087084
4-[(4-chlorophenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82240843

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide (CID 114790503) is 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide?
The InChIKey is YSWSKEBXTLIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-11-4-1-9(2-5-11)8-19-13-6-3-10(14(17)18)7-12(13)16/h1-7H,8H2,(H3,17,18).
What are the key properties of 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide?
3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide has a molecular weight of 311.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 114790503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).