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

C15H20N4S — CID 114481924

IUPAC3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)Cc1nccn1C
InChIInChI=1S/C15H20N4S/c1-11-8-12(15(16)20)4-5-13(11)9-18(2)10-14-17-6-7-19(14)3/h4-8H,9-10H2,1-3H3,(H2,16,20)
InChIKeyRSAXCKJGKRWMJH-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.99
Rot. Bonds5

About 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide

3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 114481924) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID114481924
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)Cc1nccn1C
InChIInChI=1S/C15H20N4S/c1-11-8-12(15(16)20)4-5-13(11)9-18(2)10-14-17-6-7-19(14)3/h4-8H,9-10H2,1-3H3,(H2,16,20)
InChIKeyRSAXCKJGKRWMJH-UHFFFAOYSA-N
XLogP1.99
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.99
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

3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666237
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481804
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 82979591
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
5-fluoro-N'-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarboximidamide
CID 76994264
[2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methanamine
CID 55148826
4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 63026797
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
CID 63015012
1-(4-bromo-2-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 60695988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide (CID 114481924) is 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(C)Cc1nccn1C.
What is the InChIKey of 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is RSAXCKJGKRWMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-11-8-12(15(16)20)4-5-13(11)9-18(2)10-14-17-6-7-19(14)3/h4-8H,9-10H2,1-3H3,(H2,16,20).
What are the key properties of 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 288.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).