5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide

C15H20N4S — CID 107929104

IUPAC5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(NCc2c(C)nn(C)c2C)c(C(N)=S)c1
InChIInChI=1S/C15H20N4S/c1-9-5-6-14(12(7-9)15(16)20)17-8-13-10(2)18-19(4)11(13)3/h5-7,17H,8H2,1-4H3,(H2,16,20)
InChIKeyOMTGLAWDLBJPPA-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.59
Rot. Bonds4

About 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide

5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 107929104) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID107929104
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(NCc2c(C)nn(C)c2C)c(C(N)=S)c1
InChIInChI=1S/C15H20N4S/c1-9-5-6-14(12(7-9)15(16)20)17-8-13-10(2)18-19(4)11(13)3/h5-7,17H,8H2,1-4H3,(H2,16,20)
InChIKeyOMTGLAWDLBJPPA-UHFFFAOYSA-N
XLogP2.59
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 79242452
methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 79231109
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 79231107
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
3-amino-N-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 82992380
2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 79042080
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (CID 107929104) is 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is Cc1ccc(NCc2c(C)nn(C)c2C)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is OMTGLAWDLBJPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-9-5-6-14(12(7-9)15(16)20)17-8-13-10(2)18-19(4)11(13)3/h5-7,17H,8H2,1-4H3,(H2,16,20).
What are the key properties of 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 288.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107929104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).