dimethylcarbamodithioic acid;1-phenylpyrazole

C12H15N3S2 — CID 90028772

IUPACdimethylcarbamodithioic acid;1-phenylpyrazole
SMILESCN(C)C(=S)S.c1ccc(-n2cccn2)cc1
InChIInChI=1S/C9H8N2.C3H7NS2/c1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(2)3(5)6/h1-8H;1-2H3,(H,5,6)
InChIKeyCXZIDZLGJATJMP-UHFFFAOYSA-N
MW265.41 g/mol
LogP2.63
Rot. Bonds1

About dimethylcarbamodithioic acid;1-phenylpyrazole

dimethylcarbamodithioic acid;1-phenylpyrazole (PubChem CID 90028772) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is dimethylcarbamodithioic acid;1-phenylpyrazole.

Molecular Properties

Compound Namedimethylcarbamodithioic acid;1-phenylpyrazole
PubChem CID90028772
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Namedimethylcarbamodithioic acid;1-phenylpyrazole
SMILESCN(C)C(=S)S.c1ccc(-n2cccn2)cc1
InChIInChI=1S/C9H8N2.C3H7NS2/c1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(2)3(5)6/h1-8H;1-2H3,(H,5,6)
InChIKeyCXZIDZLGJATJMP-UHFFFAOYSA-N
XLogP2.63
TPSA21.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze dimethylcarbamodithioic acid;1-phenylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole
CID 175305227
1-(3-deuteriophenyl)pyrazole
CID 59806816
1-[4-(2-methyl-3-phenylcyclopropyl)phenyl]pyrazole
CID 123238761
1-(4-bromophenyl)pyrazole
CID 10443564
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
1-(4-ethenylphenyl)pyrazole
CID 59449537
N-benzyl-N-[2-(dimethylamino)ethyl]-4-pyrazol-1-ylbenzamide
CID 78811414
1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole
CID 90924211
1-[4-[10-(4-pyrazol-1-ylphenyl)anthracen-9-yl]phenyl]pyrazole
CID 142384034
2-methyl-2-[methyl-[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanoic acid
CID 119200590
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55809055
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-pyrazol-1-ylbenzamide
CID 8938307

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamodithioic acid;1-phenylpyrazole?
The IUPAC name of dimethylcarbamodithioic acid;1-phenylpyrazole (CID 90028772) is dimethylcarbamodithioic acid;1-phenylpyrazole.
What is the SMILES notation for dimethylcarbamodithioic acid;1-phenylpyrazole?
The canonical SMILES for dimethylcarbamodithioic acid;1-phenylpyrazole is CN(C)C(=S)S.c1ccc(-n2cccn2)cc1.
What is the InChIKey of dimethylcarbamodithioic acid;1-phenylpyrazole?
The InChIKey is CXZIDZLGJATJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C3H7NS2/c1-2-5-9(6-3-1)11-8-4-7-10-11;1-4(2)3(5)6/h1-8H;1-2H3,(H,5,6).
What are the key properties of dimethylcarbamodithioic acid;1-phenylpyrazole?
dimethylcarbamodithioic acid;1-phenylpyrazole has a molecular weight of 265.41 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamodithioic acid;1-phenylpyrazole is sourced from PubChem (CID 90028772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).