N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine

C16H27NS2 — CID 64612754

IUPACN-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2cccs2)C1
InChIInChI=1S/C16H27NS2/c1-5-16(2,3)12-8-9-13(17-4)14(11-12)19-15-7-6-10-18-15/h6-7,10,12-14,17H,5,8-9,11H2,1-4H3
InChIKeyFWPLFTBHKIVYRG-UHFFFAOYSA-N
MW297.53 g/mol
LogP5.03
Rot. Bonds5

About N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine

N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine (PubChem CID 64612754) has the molecular formula C16H27NS2 and a molecular weight of 297.53 g/mol. Its IUPAC name is N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine
PubChem CID64612754
Molecular FormulaC16H27NS2
Molecular Weight297.53 g/mol
Exact Mass297.16
IUPAC NameN-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2cccs2)C1
InChIInChI=1S/C16H27NS2/c1-5-16(2,3)12-8-9-13(17-4)14(11-12)19-15-7-6-10-18-15/h6-7,10,12-14,17H,5,8-9,11H2,1-4H3
InChIKeyFWPLFTBHKIVYRG-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine?
The IUPAC name of N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine (CID 64612754) is N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine is CCC(C)(C)C1CCC(NC)C(Sc2cccs2)C1.
What is the InChIKey of N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine?
The InChIKey is FWPLFTBHKIVYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS2/c1-5-16(2,3)12-8-9-13(17-4)14(11-12)19-15-7-6-10-18-15/h6-7,10,12-14,17H,5,8-9,11H2,1-4H3.
What are the key properties of N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine?
N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine has a molecular weight of 297.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 64612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).