N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride

C12H27ClN2S — CID 115605972

IUPACN'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride
SMILESCCC(C)N(C)CCNC1CCSCC1.Cl
InChIInChI=1S/C12H26N2S.ClH/c1-4-11(2)14(3)8-7-13-12-5-9-15-10-6-12;/h11-13H,4-10H2,1-3H3;1H
InChIKeyASJUQTFAEOJLSO-UHFFFAOYSA-N
MW266.88 g/mol
LogP2.62
Rot. Bonds6

About N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride

N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 115605972) has the molecular formula C12H27ClN2S and a molecular weight of 266.88 g/mol. Its IUPAC name is N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride
PubChem CID115605972
Molecular FormulaC12H27ClN2S
Molecular Weight266.88 g/mol
Exact Mass266.16
IUPAC NameN'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride
SMILESCCC(C)N(C)CCNC1CCSCC1.Cl
InChIInChI=1S/C12H26N2S.ClH/c1-4-11(2)14(3)8-7-13-12-5-9-15-10-6-12;/h11-13H,4-10H2,1-3H3;1H
InChIKeyASJUQTFAEOJLSO-UHFFFAOYSA-N
XLogP2.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.88
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-butan-2-yl-N'-methyl-N-(4-propylcyclohexyl)ethane-1,2-diamine
CID 113230405
N-cyclopropyl-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112661279
N'-butan-2-yl-N-(3-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 103698983
N'-butan-2-yl-N'-methyl-N-(2-propan-2-yloxan-4-yl)ethane-1,2-diamine
CID 103930680
N-cyclopentyl-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 60850712
N-cyclopentyl-N'-(1-cyclopropylethyl)-N'-methylethane-1,2-diamine
CID 60849992
N-cyclooctyl-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634350
N-cycloheptyl-N'-(1-methoxypropan-2-yl)-N'-methylethane-1,2-diamine
CID 62573668
1-N-cyclopropyl-3-N-methyl-3-N-propylbutane-1,3-diamine
CID 62418497
N'-butan-2-yl-N-(2,2-dimethylcyclopentyl)-N'-methylethane-1,2-diamine
CID 115716401
N'-butan-2-yl-N-(2,5-dimethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 114132559
N-(2-methoxyethyl)thian-4-amine;hydrochloride
CID 86811713

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride (CID 115605972) is N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride is CCC(C)N(C)CCNC1CCSCC1.Cl.
What is the InChIKey of N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is ASJUQTFAEOJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S.ClH/c1-4-11(2)14(3)8-7-13-12-5-9-15-10-6-12;/h11-13H,4-10H2,1-3H3;1H.
What are the key properties of N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride?
N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 266.88 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N'-methyl-N-(thian-4-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 115605972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).