3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide

C13H17ClN2S — CID 55176767

IUPAC3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c14-11-7-10(13(15)16)5-6-12(11)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H3,15,16)
InChIKeyGDDOWRREVDPXIC-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.91
Rot. Bonds4

About 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide

3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide (PubChem CID 55176767) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
PubChem CID55176767
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c14-11-7-10(13(15)16)5-6-12(11)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H3,15,16)
InChIKeyGDDOWRREVDPXIC-UHFFFAOYSA-N
XLogP3.91
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.91
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

3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
CID 63514209
3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790503
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750100
4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide
CID 81286329
3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzenecarboximidamide
CID 55223593
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
3-chloro-4-(2-cyclobutylethoxymethyl)benzenecarboximidamide
CID 106202147
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
CID 63088227
3-chloro-4-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63087256
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-chloro-4-[cyclopropyl(cyclopropylmethyl)amino]benzenecarboximidamide
CID 64521360

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide (CID 55176767) is 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide?
The InChIKey is GDDOWRREVDPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c14-11-7-10(13(15)16)5-6-12(11)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H3,15,16).
What are the key properties of 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide?
3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide has a molecular weight of 268.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 55176767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).