3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide

C12H17ClN2S — CID 107750100

IUPAC3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCC(C)CC)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c1-3-8(2)7-16-11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,3,7H2,1-2H3,(H3,14,15)
InChIKeyZZSPDTJRDUUIEP-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.76
Rot. Bonds5

About 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide

3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide (PubChem CID 107750100) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
PubChem CID107750100
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCC(C)CC)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c1-3-8(2)7-16-11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,3,7H2,1-2H3,(H3,14,15)
InChIKeyZZSPDTJRDUUIEP-UHFFFAOYSA-N
XLogP3.76
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.76
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-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790503
6-(2-methylbutylsulfanyl)pyridine-3-carboximidamide
CID 107750112
3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
CID 55176767
3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzenecarboximidamide
CID 55223593
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750121
3-chloro-4-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63087256
3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
CID 82799163
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-butan-2-ylbenzenecarboximidamide
CID 129164232
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarboximidamide
CID 103189206

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide (CID 107750100) is 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCC(C)CC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide?
The InChIKey is ZZSPDTJRDUUIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-8(2)7-16-11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,3,7H2,1-2H3,(H3,14,15).
What are the key properties of 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide?
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide has a molecular weight of 256.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107750100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).