N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine

C14H19F2NS — CID 79959140

IUPACN-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCc2cc(F)ccc2F)C1
InChIInChI=1S/C14H19F2NS/c1-14(2)6-12(8-18-9-14)17-7-10-5-11(15)3-4-13(10)16/h3-5,12,17H,6-9H2,1-2H3
InChIKeyAVPZFJMBZZACSA-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.59
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine

N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine (PubChem CID 79959140) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
PubChem CID79959140
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCc2cc(F)ccc2F)C1
InChIInChI=1S/C14H19F2NS/c1-14(2)6-12(8-18-9-14)17-7-10-5-11(15)3-4-13(10)16/h3-5,12,17H,6-9H2,1-2H3
InChIKeyAVPZFJMBZZACSA-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79958969
N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79955611
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
CID 79955058
5,5-dimethyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]thian-3-amine
CID 79958638
N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 114842619
N-[(2,5-difluorophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 63793739
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
3-[(2,5-difluorophenyl)methylamino]cyclohexan-1-ol
CID 43751094

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine (CID 79959140) is N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(NCc2cc(F)ccc2F)C1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The InChIKey is AVPZFJMBZZACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-14(2)6-12(8-18-9-14)17-7-10-5-11(15)3-4-13(10)16/h3-5,12,17H,6-9H2,1-2H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine has a molecular weight of 271.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79959140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).