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

C15H20N4S — CID 114481804

IUPAC3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)Cc1cnn(C)c1
InChIInChI=1S/C15H20N4S/c1-11-6-13(15(16)20)4-5-14(11)10-18(2)8-12-7-17-19(3)9-12/h4-7,9H,8,10H2,1-3H3,(H2,16,20)
InChIKeyAGRAGGGFRDZBFL-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.99
Rot. Bonds5

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

3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 114481804) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID114481804
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)Cc1cnn(C)c1
InChIInChI=1S/C15H20N4S/c1-11-6-13(15(16)20)4-5-14(11)10-18(2)8-12-7-17-19(3)9-12/h4-7,9H,8,10H2,1-3H3,(H2,16,20)
InChIKeyAGRAGGGFRDZBFL-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-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
3-bromo-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzohydrazide
CID 102774650
[4-fluoro-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 64770261
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]naphthalen-2-amine
CID 61439662
4-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905633
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide (CID 114481804) is 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(C)Cc1cnn(C)c1.
What is the InChIKey of 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is AGRAGGGFRDZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-11-6-13(15(16)20)4-5-14(11)10-18(2)8-12-7-17-19(3)9-12/h4-7,9H,8,10H2,1-3H3,(H2,16,20).
What are the key properties of 3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide?
3-methyl-4-[[methyl-[(1-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114481804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).