4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide

C13H16N4O2S2 — CID 106035645

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1c(CNS(=O)(=O)c2ccc(C(N)=S)cc2)cnn1C
InChIInChI=1S/C13H16N4O2S2/c1-9-11(7-15-17(9)2)8-16-21(18,19)12-5-3-10(4-6-12)13(14)20/h3-7,16H,8H2,1-2H3,(H2,14,20)
InChIKeyFMUUWPGIYFPKDE-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.84
Rot. Bonds5

About 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide

4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106035645) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106035645
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1c(CNS(=O)(=O)c2ccc(C(N)=S)cc2)cnn1C
InChIInChI=1S/C13H16N4O2S2/c1-9-11(7-15-17(9)2)8-16-21(18,19)12-5-3-10(4-6-12)13(14)20/h3-7,16H,8H2,1-2H3,(H2,14,20)
InChIKeyFMUUWPGIYFPKDE-UHFFFAOYSA-N
XLogP0.84
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106041696
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(methylamino)pyridine-3-sulfonamide
CID 106049625
4-cyano-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbenzenesulfonamide
CID 106833536
4-(aminomethyl)-3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044385
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
3-(aminomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044391
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide
CID 106033808
5-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 106035328
6-amino-5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 106049660

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide (CID 106035645) is 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide is Cc1c(CNS(=O)(=O)c2ccc(C(N)=S)cc2)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is FMUUWPGIYFPKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-9-11(7-15-17(9)2)8-16-21(18,19)12-5-3-10(4-6-12)13(14)20/h3-7,16H,8H2,1-2H3,(H2,14,20).
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide?
4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106035645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).