N-(5-methylheptan-3-yl)thian-4-amine

C13H27NS — CID 115889280

IUPACN-(5-methylheptan-3-yl)thian-4-amine
SMILESCCC(C)CC(CC)NC1CCSCC1
InChIInChI=1S/C13H27NS/c1-4-11(3)10-12(5-2)14-13-6-8-15-9-7-13/h11-14H,4-10H2,1-3H3
InChIKeyMYWBJWHCTNIAMT-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.69
Rot. Bonds6

About N-(5-methylheptan-3-yl)thian-4-amine

N-(5-methylheptan-3-yl)thian-4-amine (PubChem CID 115889280) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-(5-methylheptan-3-yl)thian-4-amine.

Molecular Properties

Compound NameN-(5-methylheptan-3-yl)thian-4-amine
PubChem CID115889280
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-(5-methylheptan-3-yl)thian-4-amine
SMILESCCC(C)CC(CC)NC1CCSCC1
InChIInChI=1S/C13H27NS/c1-4-11(3)10-12(5-2)14-13-6-8-15-9-7-13/h11-14H,4-10H2,1-3H3
InChIKeyMYWBJWHCTNIAMT-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-methylsulfanylbutan-2-yl)thian-4-amine
CID 115901705
3-(thian-4-ylamino)pentanenitrile
CID 62646226
N-hex-5-yn-3-ylthian-4-amine
CID 115723527
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
CID 43191011
N-butan-2-ylthiepan-4-amine
CID 164646547
N-(4-methylhexan-2-yl)cyclopropanamine
CID 103439280
N-pentan-2-ylthian-4-amine
CID 43394859
(2S)-2-[[(3R)-thiolan-3-yl]amino]butan-1-ol
CID 28723252
2-methyl-N-(5-methylheptan-3-yl)cyclopentan-1-amine
CID 63277446
N-(1-methylsulfanylbutan-2-yl)thiolan-3-amine
CID 115901781
N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride
CID 115616057
N-(1-ethylsulfonylpropan-2-yl)thian-4-amine
CID 115626125

Frequently Asked Questions

What is the IUPAC name of N-(5-methylheptan-3-yl)thian-4-amine?
The IUPAC name of N-(5-methylheptan-3-yl)thian-4-amine (CID 115889280) is N-(5-methylheptan-3-yl)thian-4-amine.
What is the SMILES notation for N-(5-methylheptan-3-yl)thian-4-amine?
The canonical SMILES for N-(5-methylheptan-3-yl)thian-4-amine is CCC(C)CC(CC)NC1CCSCC1.
What is the InChIKey of N-(5-methylheptan-3-yl)thian-4-amine?
The InChIKey is MYWBJWHCTNIAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-4-11(3)10-12(5-2)14-13-6-8-15-9-7-13/h11-14H,4-10H2,1-3H3.
What are the key properties of N-(5-methylheptan-3-yl)thian-4-amine?
N-(5-methylheptan-3-yl)thian-4-amine has a molecular weight of 229.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylheptan-3-yl)thian-4-amine is sourced from PubChem (CID 115889280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).