[1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine

C16H23N3S — CID 80595198

IUPAC[1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine
SMILESCC(C)n1c(C2CCCCS2)nc2cc(CN)ccc21
InChIInChI=1S/C16H23N3S/c1-11(2)19-14-7-6-12(10-17)9-13(14)18-16(19)15-5-3-4-8-20-15/h6-7,9,11,15H,3-5,8,10,17H2,1-2H3
InChIKeyVMQIXLDTNOEFLP-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.03
Rot. Bonds3

About [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine

[1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine (PubChem CID 80595198) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name[1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine
PubChem CID80595198
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name[1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine
SMILESCC(C)n1c(C2CCCCS2)nc2cc(CN)ccc21
InChIInChI=1S/C16H23N3S/c1-11(2)19-14-7-6-12(10-17)9-13(14)18-16(19)15-5-3-4-8-20-15/h6-7,9,11,15H,3-5,8,10,17H2,1-2H3
InChIKeyVMQIXLDTNOEFLP-UHFFFAOYSA-N
XLogP4.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclobutyl-1-propan-2-ylbenzimidazol-5-yl)methanamine
CID 65037850
[1-propyl-2-(thiolan-2-yl)benzimidazol-5-yl]methanamine
CID 65038222
(2-cyclooctyl-1-methylbenzimidazol-5-yl)methanamine
CID 65040386
2-cyclohexyl-1-propan-2-ylbenzimidazol-5-amine
CID 82380445
[2-(methylsulfanylmethyl)-1-propan-2-ylbenzimidazol-5-yl]methanamine
CID 65037754
(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)methanamine
CID 82333500
2-cycloheptyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040645
3-propan-2-yl-2-(thiolan-2-yl)imidazo[4,5-b]pyridine
CID 117162583
(2-pentan-2-yl-1-propan-2-ylbenzimidazol-5-yl)methanamine
CID 65037847
[2-(2-methylbutan-2-yl)-1-propan-2-ylbenzimidazol-5-yl]methanamine
CID 65037701
[4-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)cyclohexyl]methanamine
CID 79525751
[1-cyclopropyl-2-(thiolan-3-yl)benzimidazol-5-yl]methanamine
CID 65037708

Frequently Asked Questions

What is the IUPAC name of [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine?
The IUPAC name of [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine (CID 80595198) is [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine.
What is the SMILES notation for [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine?
The canonical SMILES for [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine is CC(C)n1c(C2CCCCS2)nc2cc(CN)ccc21.
What is the InChIKey of [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine?
The InChIKey is VMQIXLDTNOEFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11(2)19-14-7-6-12(10-17)9-13(14)18-16(19)15-5-3-4-8-20-15/h6-7,9,11,15H,3-5,8,10,17H2,1-2H3.
What are the key properties of [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine?
[1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine has a molecular weight of 289.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propan-2-yl-2-(thian-2-yl)benzimidazol-5-yl]methanamine is sourced from PubChem (CID 80595198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).