4-imidazol-1-ylbutanethioamide

C7H11N3S — CID 19417737

IUPAC4-imidazol-1-ylbutanethioamide
SMILESNC(=S)CCCn1ccnc1
InChIInChI=1S/C7H11N3S/c8-7(11)2-1-4-10-5-3-9-6-10/h3,5-6H,1-2,4H2,(H2,8,11)
InChIKeyXLIRVRRRSRAJJY-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.95
Rot. Bonds4

About 4-imidazol-1-ylbutanethioamide

4-imidazol-1-ylbutanethioamide (PubChem CID 19417737) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 4-imidazol-1-ylbutanethioamide.

Molecular Properties

Compound Name4-imidazol-1-ylbutanethioamide
PubChem CID19417737
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4-imidazol-1-ylbutanethioamide
SMILESNC(=S)CCCn1ccnc1
InChIInChI=1S/C7H11N3S/c8-7(11)2-1-4-10-5-3-9-6-10/h3,5-6H,1-2,4H2,(H2,8,11)
InChIKeyXLIRVRRRSRAJJY-UHFFFAOYSA-N
XLogP0.95
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
3-imidazol-1-ylpropylurea
CID 22179621
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
2-imidazol-1-ylethanol
CID 159023310
1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
4-imidazol-1-ylbutylhydrazine
CID 86114724
ethyl 4-imidazol-1-ylbutanimidate;dihydrochloride
CID 67875353
N-(3-amino-3-sulfanylidenepropyl)-2-imidazol-1-yl-N-methylacetamide
CID 43290830

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutanethioamide?
The IUPAC name of 4-imidazol-1-ylbutanethioamide (CID 19417737) is 4-imidazol-1-ylbutanethioamide.
What is the SMILES notation for 4-imidazol-1-ylbutanethioamide?
The canonical SMILES for 4-imidazol-1-ylbutanethioamide is NC(=S)CCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-ylbutanethioamide?
The InChIKey is XLIRVRRRSRAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-7(11)2-1-4-10-5-3-9-6-10/h3,5-6H,1-2,4H2,(H2,8,11).
What are the key properties of 4-imidazol-1-ylbutanethioamide?
4-imidazol-1-ylbutanethioamide has a molecular weight of 169.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutanethioamide is sourced from PubChem (CID 19417737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).