N-(3-ethylpentan-2-yl)-2-methylthian-3-amine

C13H27NS — CID 79957150

IUPACN-(3-ethylpentan-2-yl)-2-methylthian-3-amine
SMILESCCC(CC)C(C)NC1CCCSC1C
InChIInChI=1S/C13H27NS/c1-5-12(6-2)10(3)14-13-8-7-9-15-11(13)4/h10-14H,5-9H2,1-4H3
InChIKeyNZKAMXKHKMFALD-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.68
Rot. Bonds5

About N-(3-ethylpentan-2-yl)-2-methylthian-3-amine

N-(3-ethylpentan-2-yl)-2-methylthian-3-amine (PubChem CID 79957150) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-(3-ethylpentan-2-yl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(3-ethylpentan-2-yl)-2-methylthian-3-amine
PubChem CID79957150
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-(3-ethylpentan-2-yl)-2-methylthian-3-amine
SMILESCCC(CC)C(C)NC1CCCSC1C
InChIInChI=1S/C13H27NS/c1-5-12(6-2)10(3)14-13-8-7-9-15-11(13)4/h10-14H,5-9H2,1-4H3
InChIKeyNZKAMXKHKMFALD-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-2-yl)-2-methylthian-3-amine?
The IUPAC name of N-(3-ethylpentan-2-yl)-2-methylthian-3-amine (CID 79957150) is N-(3-ethylpentan-2-yl)-2-methylthian-3-amine.
What is the SMILES notation for N-(3-ethylpentan-2-yl)-2-methylthian-3-amine?
The canonical SMILES for N-(3-ethylpentan-2-yl)-2-methylthian-3-amine is CCC(CC)C(C)NC1CCCSC1C.
What is the InChIKey of N-(3-ethylpentan-2-yl)-2-methylthian-3-amine?
The InChIKey is NZKAMXKHKMFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-5-12(6-2)10(3)14-13-8-7-9-15-11(13)4/h10-14H,5-9H2,1-4H3.
What are the key properties of N-(3-ethylpentan-2-yl)-2-methylthian-3-amine?
N-(3-ethylpentan-2-yl)-2-methylthian-3-amine has a molecular weight of 229.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-2-yl)-2-methylthian-3-amine is sourced from PubChem (CID 79957150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).