5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine

C16H25NS — CID 79958398

IUPAC5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
SMILESCCC(NC1CSCC(C)(C)C1)c1ccccc1
InChIInChI=1S/C16H25NS/c1-4-15(13-8-6-5-7-9-13)17-14-10-16(2,3)12-18-11-14/h5-9,14-15,17H,4,10-12H2,1-3H3
InChIKeyIQQVRHYGAGGMKU-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.26
Rot. Bonds4

About 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine

5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine (PubChem CID 79958398) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
PubChem CID79958398
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine
SMILESCCC(NC1CSCC(C)(C)C1)c1ccccc1
InChIInChI=1S/C16H25NS/c1-4-15(13-8-6-5-7-9-13)17-14-10-16(2,3)12-18-11-14/h5-9,14-15,17H,4,10-12H2,1-3H3
InChIKeyIQQVRHYGAGGMKU-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine (CID 79958398) is 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine is CCC(NC1CSCC(C)(C)C1)c1ccccc1.
What is the InChIKey of 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine?
The InChIKey is IQQVRHYGAGGMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-4-15(13-8-6-5-7-9-13)17-14-10-16(2,3)12-18-11-14/h5-9,14-15,17H,4,10-12H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine?
5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine has a molecular weight of 263.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(1-phenylpropyl)thian-3-amine is sourced from PubChem (CID 79958398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).