5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine

C18H29NOS — CID 79953352

IUPAC5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine
SMILESCC(C)Oc1ccc(C(C)NC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C18H29NOS/c1-13(2)20-17-8-6-15(7-9-17)14(3)19-16-10-18(4,5)12-21-11-16/h6-9,13-14,16,19H,10-12H2,1-5H3
InChIKeyUTCFNAGNCAWHFZ-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.66
Rot. Bonds5

About 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine

5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine (PubChem CID 79953352) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine
PubChem CID79953352
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine
SMILESCC(C)Oc1ccc(C(C)NC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C18H29NOS/c1-13(2)20-17-8-6-15(7-9-17)14(3)19-16-10-18(4,5)12-21-11-16/h6-9,13-14,16,19H,10-12H2,1-5H3
InChIKeyUTCFNAGNCAWHFZ-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 81355183
N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958144
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958305
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
CID 79953641
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961016
N-[1-(2-methoxy-5-methylphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79955712
N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
CID 79959026
5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
CID 79958398
N-[1-(4-ethoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80705379
3,3,5,5-tetramethyl-N-[(1S)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 103961012
5,5-dimethyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]thian-3-amine
CID 79958638
(1R)-N-methyl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 30049099

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine (CID 79953352) is 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine is CC(C)Oc1ccc(C(C)NC2CSCC(C)(C)C2)cc1.
What is the InChIKey of 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine?
The InChIKey is UTCFNAGNCAWHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-13(2)20-17-8-6-15(7-9-17)14(3)19-16-10-18(4,5)12-21-11-16/h6-9,13-14,16,19H,10-12H2,1-5H3.
What are the key properties of 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine?
5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine has a molecular weight of 307.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]thian-3-amine is sourced from PubChem (CID 79953352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).