N-(4,4,4-trifluorobutan-2-yl)thian-4-amine

C9H16F3NS — CID 103901644

IUPACN-(4,4,4-trifluorobutan-2-yl)thian-4-amine
SMILESCC(CC(F)(F)F)NC1CCSCC1
InChIInChI=1S/C9H16F3NS/c1-7(6-9(10,11)12)13-8-2-4-14-5-3-8/h7-8,13H,2-6H2,1H3
InChIKeyLBWKOESULHVPCX-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.81
Rot. Bonds3

About N-(4,4,4-trifluorobutan-2-yl)thian-4-amine

N-(4,4,4-trifluorobutan-2-yl)thian-4-amine (PubChem CID 103901644) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)thian-4-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)thian-4-amine
PubChem CID103901644
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)thian-4-amine
SMILESCC(CC(F)(F)F)NC1CCSCC1
InChIInChI=1S/C9H16F3NS/c1-7(6-9(10,11)12)13-8-2-4-14-5-3-8/h7-8,13H,2-6H2,1H3
InChIKeyLBWKOESULHVPCX-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4,4,4-trifluorobutan-2-yl)thian-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(4,4,4-trifluorobutan-2-yl)cyclohexan-1-amine
CID 104860348
N-butan-2-ylthiepan-4-amine
CID 164646547
N-pentan-2-ylthian-4-amine
CID 43394859
N-pent-4-yn-2-ylthian-4-amine
CID 115725201
N-(1-ethylsulfonylpropan-2-yl)thian-4-amine
CID 115626125
3-methoxy-N-(4,4,4-trifluorobutan-2-yl)cyclobutan-1-amine
CID 104584522
3-methylsulfanyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexan-1-amine
CID 115721245
3-methylsulfonyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexan-1-amine
CID 113348677
2-N-(thiolan-3-yl)propane-1,2-diamine
CID 103391245
N-(1,1,1-trifluoropropan-2-yl)thiolan-3-amine
CID 130708891
N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride
CID 115616057
N-(4,4,4-trifluorobutan-2-yl)adamantan-2-amine
CID 113260616

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)thian-4-amine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)thian-4-amine (CID 103901644) is N-(4,4,4-trifluorobutan-2-yl)thian-4-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)thian-4-amine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)thian-4-amine is CC(CC(F)(F)F)NC1CCSCC1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)thian-4-amine?
The InChIKey is LBWKOESULHVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-7(6-9(10,11)12)13-8-2-4-14-5-3-8/h7-8,13H,2-6H2,1H3.
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)thian-4-amine?
N-(4,4,4-trifluorobutan-2-yl)thian-4-amine has a molecular weight of 227.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)thian-4-amine is sourced from PubChem (CID 103901644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).