4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide

C14H18N4S — CID 63026797

IUPAC4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)Cc2nccn2C)c1
InChIInChI=1S/C14H18N4S/c1-10-4-5-11(14(15)19)12(8-10)18(3)9-13-16-6-7-17(13)2/h4-8H,9H2,1-3H3,(H2,15,19)
InChIKeyOEXHVQSBKWZQPV-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.00
Rot. Bonds4

About 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide

4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide (PubChem CID 63026797) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
PubChem CID63026797
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)Cc2nccn2C)c1
InChIInChI=1S/C14H18N4S/c1-10-4-5-11(14(15)19)12(8-10)18(3)9-13-16-6-7-17(13)2/h4-8H,9H2,1-3H3,(H2,15,19)
InChIKeyOEXHVQSBKWZQPV-UHFFFAOYSA-N
XLogP2.00
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarboximidamide
CID 76982032
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
CID 62301267
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
2-hydroxy-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 60717766
4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 82979591
6-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 81243730
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide (CID 63026797) is 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(N(C)Cc2nccn2C)c1.
What is the InChIKey of 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is OEXHVQSBKWZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-10-4-5-11(14(15)19)12(8-10)18(3)9-13-16-6-7-17(13)2/h4-8H,9H2,1-3H3,(H2,15,19).
What are the key properties of 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide?
4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 274.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 63026797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).