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

C13H16N4S — CID 82865562

IUPAC3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
SMILESCN(Cc1ccn(C)n1)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H16N4S/c1-16(9-11-6-7-17(2)15-11)12-5-3-4-10(8-12)13(14)18/h3-8H,9H2,1-2H3,(H2,14,18)
InChIKeyHOROPSFDZDBZEF-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.69
Rot. Bonds4

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

3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide (PubChem CID 82865562) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
PubChem CID82865562
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
SMILESCN(Cc1ccn(C)n1)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H16N4S/c1-16(9-11-6-7-17(2)15-11)12-5-3-4-10(8-12)13(14)18/h3-8H,9H2,1-2H3,(H2,14,18)
InChIKeyHOROPSFDZDBZEF-UHFFFAOYSA-N
XLogP1.69
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.69
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-[imidazo[1,2-a]pyridin-2-ylmethyl(methyl)amino]benzenecarbothioamide
CID 62970898
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
CID 82866933
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide
CID 82866501
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide
CID 82897494
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]hydrazine
CID 123416642
N-(3-carbamothioylphenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 62970121

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide (CID 82865562) is 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide is CN(Cc1ccn(C)n1)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is HOROPSFDZDBZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-16(9-11-6-7-17(2)15-11)12-5-3-4-10(8-12)13(14)18/h3-8H,9H2,1-2H3,(H2,14,18).
What are the key properties of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide?
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 260.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 82865562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).