3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide

C9H11ClN2S — CID 143388144

IUPAC3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-12-9(11)6-3-4-8(13-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12)
InChIKeyYMDMVSVPTPCXIG-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.40
Rot. Bonds2

About 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide

3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide (PubChem CID 143388144) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide
PubChem CID143388144
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-12-9(11)6-3-4-8(13-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12)
InChIKeyYMDMVSVPTPCXIG-UHFFFAOYSA-N
XLogP2.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide (CID 143388144) is 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide is C/N=C(\N)c1ccc(SC)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide?
The InChIKey is YMDMVSVPTPCXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-12-9(11)6-3-4-8(13-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12).
What are the key properties of 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide?
3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide has a molecular weight of 214.72 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-methyl-4-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 143388144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).