3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide

C13H15N3S — CID 62351814

IUPAC3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1ncn(Cc2cccc(C(N)=S)c2)c1C
InChIInChI=1S/C13H15N3S/c1-9-10(2)16(8-15-9)7-11-4-3-5-12(6-11)13(14)17/h3-6,8H,7H2,1-2H3,(H2,14,17)
InChIKeyAAUSEPSSHVPCGZ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.18
Rot. Bonds3

About 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide

3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 62351814) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID62351814
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1ncn(Cc2cccc(C(N)=S)c2)c1C
InChIInChI=1S/C13H15N3S/c1-9-10(2)16(8-15-9)7-11-4-3-5-12(6-11)13(14)17/h3-6,8H,7H2,1-2H3,(H2,14,17)
InChIKeyAAUSEPSSHVPCGZ-UHFFFAOYSA-N
XLogP2.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.18
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

[3-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methanamine
CID 62350541
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 114012086
3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 62351267
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 61237412
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82559182
4-[(4,5-dimethylimidazol-1-yl)methyl]phenol
CID 116621780
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-[(4,5-dimethylimidazol-1-yl)methyl]pyridine-2-carboximidamide
CID 63882416
4-[(4,5-dimethylimidazol-1-yl)methyl]pyridine
CID 115648480
1-[(2,6-dimethylphenyl)methyl]-4,5-dimethylimidazole
CID 115641222

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide (CID 62351814) is 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide is Cc1ncn(Cc2cccc(C(N)=S)c2)c1C.
What is the InChIKey of 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is AAUSEPSSHVPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-10(2)16(8-15-9)7-11-4-3-5-12(6-11)13(14)17/h3-6,8H,7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide?
3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 245.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 62351814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).