N-(3-ethylsulfanylphenyl)thian-3-amine

C13H19NS2 — CID 115885089

IUPACN-(3-ethylsulfanylphenyl)thian-3-amine
SMILESCCSc1cccc(NC2CCCSC2)c1
InChIInChI=1S/C13H19NS2/c1-2-16-13-7-3-5-11(9-13)14-12-6-4-8-15-10-12/h3,5,7,9,12,14H,2,4,6,8,10H2,1H3
InChIKeyUBOVWQQJVWHFST-UHFFFAOYSA-N
MW253.44 g/mol
LogP4.11
Rot. Bonds4

About N-(3-ethylsulfanylphenyl)thian-3-amine

N-(3-ethylsulfanylphenyl)thian-3-amine (PubChem CID 115885089) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is N-(3-ethylsulfanylphenyl)thian-3-amine.

Molecular Properties

Compound NameN-(3-ethylsulfanylphenyl)thian-3-amine
PubChem CID115885089
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC NameN-(3-ethylsulfanylphenyl)thian-3-amine
SMILESCCSc1cccc(NC2CCCSC2)c1
InChIInChI=1S/C13H19NS2/c1-2-16-13-7-3-5-11(9-13)14-12-6-4-8-15-10-12/h3,5,7,9,12,14H,2,4,6,8,10H2,1H3
InChIKeyUBOVWQQJVWHFST-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylphenyl)thian-3-amine?
The IUPAC name of N-(3-ethylsulfanylphenyl)thian-3-amine (CID 115885089) is N-(3-ethylsulfanylphenyl)thian-3-amine.
What is the SMILES notation for N-(3-ethylsulfanylphenyl)thian-3-amine?
The canonical SMILES for N-(3-ethylsulfanylphenyl)thian-3-amine is CCSc1cccc(NC2CCCSC2)c1.
What is the InChIKey of N-(3-ethylsulfanylphenyl)thian-3-amine?
The InChIKey is UBOVWQQJVWHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-2-16-13-7-3-5-11(9-13)14-12-6-4-8-15-10-12/h3,5,7,9,12,14H,2,4,6,8,10H2,1H3.
What are the key properties of N-(3-ethylsulfanylphenyl)thian-3-amine?
N-(3-ethylsulfanylphenyl)thian-3-amine has a molecular weight of 253.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylphenyl)thian-3-amine is sourced from PubChem (CID 115885089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).