4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine

C16H25NOS — CID 79948163

IUPAC4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
SMILESCCCOc1ccccc1NC1CSCCC1(C)C
InChIInChI=1S/C16H25NOS/c1-4-10-18-14-8-6-5-7-13(14)17-15-12-19-11-9-16(15,2)3/h5-8,15,17H,4,9-12H2,1-3H3
InChIKeyMPUGVBVHTKQZBF-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.42
Rot. Bonds5

About 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine

4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine (PubChem CID 79948163) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
PubChem CID79948163
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
SMILESCCCOc1ccccc1NC1CSCCC1(C)C
InChIInChI=1S/C16H25NOS/c1-4-10-18-14-8-6-5-7-13(14)17-15-12-19-11-9-16(15,2)3/h5-8,15,17H,4,9-12H2,1-3H3
InChIKeyMPUGVBVHTKQZBF-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylcyclopentyl)-2-propoxyaniline
CID 80705624
N-(4,4-dimethylthian-3-yl)-2-methylpyridin-3-amine
CID 79948628
2-propoxy-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998703
N-cyclohexyl-2-propoxyaniline
CID 43682292
(1R,4S)-1,3,3-trimethyl-N-(2-propoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 115400489
N-(2-ethoxyphenyl)thiolan-3-amine
CID 43191691
4-N-(2-propoxyphenyl)cyclohexane-1,4-diamine
CID 79724258
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79949028
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
N-(cyclopropylmethyl)-2-propoxyaniline
CID 43682348
3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
CID 79948443

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine (CID 79948163) is 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine is CCCOc1ccccc1NC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine?
The InChIKey is MPUGVBVHTKQZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-4-10-18-14-8-6-5-7-13(14)17-15-12-19-11-9-16(15,2)3/h5-8,15,17H,4,9-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine?
4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine has a molecular weight of 279.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine is sourced from PubChem (CID 79948163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).