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

C13H20N2S — CID 107750181

IUPAC4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1SCCC(C)C
InChIInChI=1S/C13H20N2S/c1-9(2)6-7-16-12-8-10(3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H3,14,15)
InChIKeyWKEAJYSAPBXULX-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.42
Rot. Bonds5

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

4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide (PubChem CID 107750181) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide
PubChem CID107750181
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1SCCC(C)C
InChIInChI=1S/C13H20N2S/c1-9(2)6-7-16-12-8-10(3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H3,14,15)
InChIKeyWKEAJYSAPBXULX-UHFFFAOYSA-N
XLogP3.42
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.42
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

2-benzylsulfanyl-4-methylbenzenecarboximidamide
CID 62307832
2-tert-butylsulfanyl-4-methylbenzenecarboximidamide
CID 62306992
4-methoxy-2-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 81303543
4-methyl-2-pyrimidin-2-ylsulfanylbenzenecarboximidamide
CID 62306812
4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 65043483
2-(2-fluorophenyl)sulfanyl-4-methylbenzenecarboximidamide
CID 62306806
2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 107750158
2-ethylsulfanyl-4-methoxybenzenecarboximidamide
CID 81303342
4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 113298641
4-chloro-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63093373
4-methyl-2-sulfanylbenzenecarboximidamide
CID 142196477
4-chloro-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 55179845

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide?
The IUPAC name of 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide (CID 107750181) is 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C)cc1SCCC(C)C.
What is the InChIKey of 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide?
The InChIKey is WKEAJYSAPBXULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)6-7-16-12-8-10(3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H3,14,15).
What are the key properties of 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide?
4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide has a molecular weight of 236.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107750181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).