2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide

C9H13N3S — CID 65498314

IUPAC2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(Cn2ccnc2)CC1
InChIInChI=1S/C9H13N3S/c10-8(13)5-9(1-2-9)6-12-4-3-11-7-12/h3-4,7H,1-2,5-6H2,(H2,10,13)
InChIKeyURAQTGGIGSBCPA-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.34
Rot. Bonds4

About 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide

2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide (PubChem CID 65498314) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide
PubChem CID65498314
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(Cn2ccnc2)CC1
InChIInChI=1S/C9H13N3S/c10-8(13)5-9(1-2-9)6-12-4-3-11-7-12/h3-4,7H,1-2,5-6H2,(H2,10,13)
InChIKeyURAQTGGIGSBCPA-UHFFFAOYSA-N
XLogP1.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.34
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

2-[1-[(6-oxopyrimidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65497891
2-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498532
4-(imidazol-1-ylmethyl)oxan-4-ol
CID 126856777
4-imidazol-1-ylbutanethioamide
CID 19417737
2-[1-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
CID 102743971
N-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]pentan-3-amine
CID 138623326
2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 65497249
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
2-[1-[(2-oxo-1,3-thiazol-3-yl)methyl]cyclopropyl]ethanethioamide
CID 65497674
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
CID 80589798
1-(imidazol-1-ylmethyl)-4-methylcyclohexan-1-ol
CID 59088177
1-(2-imidazol-1-ylethyl)cyclopropan-1-ol
CID 84649635

Frequently Asked Questions

What is the IUPAC name of 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide (CID 65498314) is 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide is NC(=S)CC1(Cn2ccnc2)CC1.
What is the InChIKey of 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide?
The InChIKey is URAQTGGIGSBCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c10-8(13)5-9(1-2-9)6-12-4-3-11-7-12/h3-4,7H,1-2,5-6H2,(H2,10,13).
What are the key properties of 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide?
2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide has a molecular weight of 195.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(imidazol-1-ylmethyl)cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).