3-(3-aminopropyl)-1H-benzimidazole-2-thione

C10H13N3S — CID 83417654

IUPAC3-(3-aminopropyl)-1H-benzimidazole-2-thione
SMILESNCCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H13N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7,11H2,(H,12,14)
InChIKeySIZMAKFTDVTFNI-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.05
Rot. Bonds3

About 3-(3-aminopropyl)-1H-benzimidazole-2-thione

3-(3-aminopropyl)-1H-benzimidazole-2-thione (PubChem CID 83417654) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-(3-aminopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-aminopropyl)-1H-benzimidazole-2-thione
PubChem CID83417654
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name3-(3-aminopropyl)-1H-benzimidazole-2-thione
SMILESNCCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H13N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7,11H2,(H,12,14)
InChIKeySIZMAKFTDVTFNI-UHFFFAOYSA-N
XLogP2.05
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005792
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
CID 56666495
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
3-prop-2-ynyl-1H-benzimidazole-2-thione
CID 1492399
3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326145
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-aminopropyl)-1H-benzimidazole-2-thione (CID 83417654) is 3-(3-aminopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-aminopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-aminopropyl)-1H-benzimidazole-2-thione is NCCCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(3-aminopropyl)-1H-benzimidazole-2-thione?
The InChIKey is SIZMAKFTDVTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7,11H2,(H,12,14).
What are the key properties of 3-(3-aminopropyl)-1H-benzimidazole-2-thione?
3-(3-aminopropyl)-1H-benzimidazole-2-thione has a molecular weight of 207.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83417654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).