N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride

C12H26ClNS — CID 115616057

IUPACN-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride
SMILESCCC(NC1CCSCC1)C(C)(C)C.Cl
InChIInChI=1S/C12H25NS.ClH/c1-5-11(12(2,3)4)13-10-6-8-14-9-7-10;/h10-11,13H,5-9H2,1-4H3;1H
InChIKeyBVGNNZSPGFFCIT-UHFFFAOYSA-N
MW251.87 g/mol
LogP3.72
Rot. Bonds3

About N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride

N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride (PubChem CID 115616057) has the molecular formula C12H26ClNS and a molecular weight of 251.87 g/mol. Its IUPAC name is N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride
PubChem CID115616057
Molecular FormulaC12H26ClNS
Molecular Weight251.87 g/mol
Exact Mass251.15
IUPAC NameN-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride
SMILESCCC(NC1CCSCC1)C(C)(C)C.Cl
InChIInChI=1S/C12H25NS.ClH/c1-5-11(12(2,3)4)13-10-6-8-14-9-7-10;/h10-11,13H,5-9H2,1-4H3;1H
InChIKeyBVGNNZSPGFFCIT-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.87
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-methylsulfanylbutan-2-yl)thian-4-amine
CID 115901705
N-butan-2-ylthiepan-4-amine
CID 164646547
N-(5-methylheptan-3-yl)thian-4-amine
CID 115889280
N-pentan-2-ylthian-4-amine
CID 43394859
3-(thian-4-ylamino)pentanenitrile
CID 62646226
N-hex-5-yn-3-ylthian-4-amine
CID 115723527
N-(4,4,4-trifluorobutan-2-yl)thian-4-amine
CID 103901644
N-(1-ethylsulfonylpropan-2-yl)thian-4-amine
CID 115626125
(2S)-2-amino-N-(thian-4-yl)butanamide;hydrochloride
CID 119313238
N-(1-cyclopropylpropyl)thiolan-3-amine
CID 103902644
N-pent-4-yn-2-ylthian-4-amine
CID 115725201
N-(1-cyclopropyl-2-methoxyethyl)thian-4-amine
CID 115752868

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride?
The IUPAC name of N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride (CID 115616057) is N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride.
What is the SMILES notation for N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride?
The canonical SMILES for N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride is CCC(NC1CCSCC1)C(C)(C)C.Cl.
What is the InChIKey of N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride?
The InChIKey is BVGNNZSPGFFCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS.ClH/c1-5-11(12(2,3)4)13-10-6-8-14-9-7-10;/h10-11,13H,5-9H2,1-4H3;1H.
What are the key properties of N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride?
N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride has a molecular weight of 251.87 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpentan-3-yl)thian-4-amine;hydrochloride is sourced from PubChem (CID 115616057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).