N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine

C16H23F2NS — CID 79948608

IUPACN-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
SMILESCC(Cc1c(F)cccc1F)NC1CSCCC1(C)C
InChIInChI=1S/C16H23F2NS/c1-11(9-12-13(17)5-4-6-14(12)18)19-15-10-20-8-7-16(15,2)3/h4-6,11,15,19H,7-10H2,1-3H3
InChIKeyRXSVPDPPOCZGRV-UHFFFAOYSA-N
MW299.43 g/mol
LogP4.02
Rot. Bonds4

About N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine

N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine (PubChem CID 79948608) has the molecular formula C16H23F2NS and a molecular weight of 299.43 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
PubChem CID79948608
Molecular FormulaC16H23F2NS
Molecular Weight299.43 g/mol
Exact Mass299.15
IUPAC NameN-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
SMILESCC(Cc1c(F)cccc1F)NC1CSCCC1(C)C
InChIInChI=1S/C16H23F2NS/c1-11(9-12-13(17)5-4-6-14(12)18)19-15-10-20-8-7-16(15,2)3/h4-6,11,15,19H,7-10H2,1-3H3
InChIKeyRXSVPDPPOCZGRV-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,6-difluorophenyl)propan-2-yl]-4-propan-2-ylcyclohexan-1-amine
CID 63449895
2-[(4,4-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79948114
4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
CID 79948866
2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
CID 79947872
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylthian-3-amine
CID 79957855
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
CID 79954483
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
3-[1-(2,6-difluorophenyl)propan-2-ylamino]pyrrolidine-2,5-dione
CID 54866793
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049
1-(2,6-difluorophenyl)-N-propan-2-ylpropan-2-amine
CID 60942715
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
CID 60942214
N-(dicyclopropylmethyl)-4,4-dimethylthian-3-amine
CID 79951815

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine (CID 79948608) is N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine is CC(Cc1c(F)cccc1F)NC1CSCCC1(C)C.
What is the InChIKey of N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine?
The InChIKey is RXSVPDPPOCZGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS/c1-11(9-12-13(17)5-4-6-14(12)18)19-15-10-20-8-7-16(15,2)3/h4-6,11,15,19H,7-10H2,1-3H3.
What are the key properties of N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine?
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine has a molecular weight of 299.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).