3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide

C11H15ClN2S — CID 102668541

IUPAC3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCCC)c(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-2-5-15-7-9-4-3-8(11(13)14)6-10(9)12/h3-4,6H,2,5,7H2,1H3,(H3,13,14)
InChIKeyLWKMLZLICWVUCJ-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.27
Rot. Bonds5

About 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide

3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide (PubChem CID 102668541) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
PubChem CID102668541
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCCC)c(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-2-5-15-7-9-4-3-8(11(13)14)6-10(9)12/h3-4,6H,2,5,7H2,1H3,(H3,13,14)
InChIKeyLWKMLZLICWVUCJ-UHFFFAOYSA-N
XLogP3.27
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668601
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668557
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667719
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-chloro-4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668600
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668545

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide (CID 102668541) is 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSCCC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is LWKMLZLICWVUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-2-5-15-7-9-4-3-8(11(13)14)6-10(9)12/h3-4,6H,2,5,7H2,1H3,(H3,13,14).
What are the key properties of 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide?
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 242.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 102668541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).