3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide

C16H23BrN2OS — CID 79635712

IUPAC3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
SMILESCCCNC1(C(N)=O)CCCC(Sc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2OS/c1-2-10-19-16(15(18)20)9-5-6-12(11-16)21-14-8-4-3-7-13(14)17/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H2,18,20)
InChIKeyFAGJGDWUZQFXFL-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.71
Rot. Bonds6

About 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide

3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide (PubChem CID 79635712) has the molecular formula C16H23BrN2OS and a molecular weight of 371.34 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
PubChem CID79635712
Molecular FormulaC16H23BrN2OS
Molecular Weight371.34 g/mol
Exact Mass370.07
IUPAC Name3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
SMILESCCCNC1(C(N)=O)CCCC(Sc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2OS/c1-2-10-19-16(15(18)20)9-5-6-12(11-16)21-14-8-4-3-7-13(14)17/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H2,18,20)
InChIKeyFAGJGDWUZQFXFL-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide (CID 79635712) is 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide is CCCNC1(C(N)=O)CCCC(Sc2ccccc2Br)C1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide?
The InChIKey is FAGJGDWUZQFXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS/c1-2-10-19-16(15(18)20)9-5-6-12(11-16)21-14-8-4-3-7-13(14)17/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H2,18,20).
What are the key properties of 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide?
3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide has a molecular weight of 371.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 79635712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).