1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine

C17H27N3S — CID 79757017

IUPAC1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1nc2ccccc2n1CC)NC
InChIInChI=1S/C17H27N3S/c1-5-13(3)21-12-14(18-4)11-17-19-15-9-7-8-10-16(15)20(17)6-2/h7-10,13-14,18H,5-6,11-12H2,1-4H3
InChIKeyMVGKIDFTIWFJRQ-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.72
Rot. Bonds8

About 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine

1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine (PubChem CID 79757017) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine
PubChem CID79757017
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1nc2ccccc2n1CC)NC
InChIInChI=1S/C17H27N3S/c1-5-13(3)21-12-14(18-4)11-17-19-15-9-7-8-10-16(15)20(17)6-2/h7-10,13-14,18H,5-6,11-12H2,1-4H3
InChIKeyMVGKIDFTIWFJRQ-UHFFFAOYSA-N
XLogP3.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)propan-2-yl]hydrazine
CID 105227069
1-ethoxy-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine
CID 79751086
1-(1-ethylbenzimidazol-2-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105164929
1-(1-ethylbenzimidazol-2-yl)propan-2-ol
CID 79753828
[1-(1-ethylbenzimidazol-2-yl)-3-propan-2-yloxypropan-2-yl]hydrazine
CID 105321101
1-(1-ethylbenzimidazol-2-yl)-N-methyl-3-(oxolan-3-yl)propan-2-amine
CID 103987126
N-ethyl-1-(1-ethylbenzimidazol-2-yl)-3-methoxypropan-2-amine
CID 79751150
4-(1-ethylbenzimidazol-2-yl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81011531
2-(1-ethylbenzimidazol-2-yl)-N-methyl-1-pyridin-2-ylethanamine
CID 79756296
1-cyclobutyl-2-(1-ethylbenzimidazol-2-yl)-N-methylethanamine
CID 79750551
1,1-diethoxy-3-(1-ethylbenzimidazol-2-yl)propan-2-ol
CID 79756098
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-methylpropan-1-amine
CID 79750930

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine (CID 79757017) is 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine is CCC(C)SCC(Cc1nc2ccccc2n1CC)NC.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine?
The InChIKey is MVGKIDFTIWFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-5-13(3)21-12-14(18-4)11-17-19-15-9-7-8-10-16(15)20(17)6-2/h7-10,13-14,18H,5-6,11-12H2,1-4H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine?
1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine has a molecular weight of 305.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(1-ethylbenzimidazol-2-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 79757017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).