N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine

C13H20BrNS2 — CID 114122323

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCCC1NCc1cc(Br)c(C)s1
InChIInChI=1S/C13H20BrNS2/c1-9-11(14)7-10(17-9)8-15-12-5-3-4-6-13(12)16-2/h7,12-13,15H,3-6,8H2,1-2H3
InChIKeyVPXQKDAKEFABKC-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.58
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine (PubChem CID 114122323) has the molecular formula C13H20BrNS2 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine
PubChem CID114122323
Molecular FormulaC13H20BrNS2
Molecular Weight334.35 g/mol
Exact Mass333.02
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCCC1NCc1cc(Br)c(C)s1
InChIInChI=1S/C13H20BrNS2/c1-9-11(14)7-10(17-9)8-15-12-5-3-4-6-13(12)16-2/h7,12-13,15H,3-6,8H2,1-2H3
InChIKeyVPXQKDAKEFABKC-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine (CID 114122323) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine is CSC1CCCCC1NCc1cc(Br)c(C)s1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine?
The InChIKey is VPXQKDAKEFABKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS2/c1-9-11(14)7-10(17-9)8-15-12-5-3-4-6-13(12)16-2/h7,12-13,15H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine has a molecular weight of 334.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 114122323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).