3-amino-4-cyclohexylsulfanylbenzamide

C13H18N2OS — CID 54945547

IUPAC3-amino-4-cyclohexylsulfanylbenzamide
SMILESNC(=O)c1ccc(SC2CCCCC2)c(N)c1
InChIInChI=1S/C13H18N2OS/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h6-8,10H,1-5,14H2,(H2,15,16)
InChIKeyIJUGSOJZAFPPCW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.79
Rot. Bonds3

About 3-amino-4-cyclohexylsulfanylbenzamide

3-amino-4-cyclohexylsulfanylbenzamide (PubChem CID 54945547) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-amino-4-cyclohexylsulfanylbenzamide.

Molecular Properties

Compound Name3-amino-4-cyclohexylsulfanylbenzamide
PubChem CID54945547
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-amino-4-cyclohexylsulfanylbenzamide
SMILESNC(=O)c1ccc(SC2CCCCC2)c(N)c1
InChIInChI=1S/C13H18N2OS/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h6-8,10H,1-5,14H2,(H2,15,16)
InChIKeyIJUGSOJZAFPPCW-UHFFFAOYSA-N
XLogP2.79
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cycloheptylsulfanyl-5-(trifluoromethyl)aniline
CID 82927791
3-bromo-4-cyclohexylsulfanylbenzoic acid
CID 82802072
3-amino-N,N-dimethyl-4-(3-methylcyclohexyl)sulfanylbenzamide
CID 82989697
2-amino-5-cyclohexylsulfanylbenzamide
CID 55136321
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
1-(3-chloro-4-cyclopentylsulfanylphenyl)ethanone
CID 63114858
2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
3-amino-4-propylsulfanylbenzamide
CID 43448627
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
4-amino-3-(cycloheptylmethoxy)benzamide
CID 114247963
4-cyclohexylsulfanyl-3-fluoroaniline
CID 43303790

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclohexylsulfanylbenzamide?
The IUPAC name of 3-amino-4-cyclohexylsulfanylbenzamide (CID 54945547) is 3-amino-4-cyclohexylsulfanylbenzamide.
What is the SMILES notation for 3-amino-4-cyclohexylsulfanylbenzamide?
The canonical SMILES for 3-amino-4-cyclohexylsulfanylbenzamide is NC(=O)c1ccc(SC2CCCCC2)c(N)c1.
What is the InChIKey of 3-amino-4-cyclohexylsulfanylbenzamide?
The InChIKey is IJUGSOJZAFPPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h6-8,10H,1-5,14H2,(H2,15,16).
What are the key properties of 3-amino-4-cyclohexylsulfanylbenzamide?
3-amino-4-cyclohexylsulfanylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclohexylsulfanylbenzamide is sourced from PubChem (CID 54945547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).