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

C14H17ClN4S — CID 102666237

IUPAC3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1Cl)Cc1nccn1C
InChIInChI=1S/C14H17ClN4S/c1-18(9-13-17-5-6-19(13)2)8-11-4-3-10(14(16)20)7-12(11)15/h3-7H,8-9H2,1-2H3,(H2,16,20)
InChIKeyLASNKUFSKVIHMN-UHFFFAOYSA-N
MW308.84 g/mol
LogP2.34
Rot. Bonds5

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

3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 102666237) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID102666237
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1Cl)Cc1nccn1C
InChIInChI=1S/C14H17ClN4S/c1-18(9-13-17-5-6-19(13)2)8-11-4-3-10(14(16)20)7-12(11)15/h3-7H,8-9H2,1-2H3,(H2,16,20)
InChIKeyLASNKUFSKVIHMN-UHFFFAOYSA-N
XLogP2.34
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 52.34
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-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
2-chloro-6-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 112616300
4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 82979591
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
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
1-(2-chloroquinolin-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 60696068
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-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide (CID 102666237) is 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1Cl)Cc1nccn1C.
What is the InChIKey of 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is LASNKUFSKVIHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-18(9-13-17-5-6-19(13)2)8-11-4-3-10(14(16)20)7-12(11)15/h3-7H,8-9H2,1-2H3,(H2,16,20).
What are the key properties of 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide?
3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 308.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).