5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide

C14H15N3O2S2 — CID 107928403

IUPAC5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2cccc(S(N)(=O)=O)c2)c(C(N)=S)c1
InChIInChI=1S/C14H15N3O2S2/c1-9-5-6-13(12(7-9)14(15)20)17-10-3-2-4-11(8-10)21(16,18)19/h2-8,17H,1H3,(H2,15,20)(H2,16,18,19)
InChIKeyOIMGFZSMQLHEDV-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.02
Rot. Bonds4

About 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide

5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide (PubChem CID 107928403) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide
PubChem CID107928403
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2cccc(S(N)(=O)=O)c2)c(C(N)=S)c1
InChIInChI=1S/C14H15N3O2S2/c1-9-5-6-13(12(7-9)14(15)20)17-10-3-2-4-11(8-10)21(16,18)19/h2-8,17H,1H3,(H2,15,20)(H2,16,18,19)
InChIKeyOIMGFZSMQLHEDV-UHFFFAOYSA-N
XLogP2.02
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-sulfamoylanilino)benzenecarbothioamide
CID 43657764
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-methylbenzenesulfonamide
CID 69347063
5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
CID 107928500
3-amino-N-(3-sulfamoylphenyl)-3-sulfanylidenepropanamide
CID 28942449
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide (CID 107928403) is 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide is Cc1ccc(Nc2cccc(S(N)(=O)=O)c2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide?
The InChIKey is OIMGFZSMQLHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9-5-6-13(12(7-9)14(15)20)17-10-3-2-4-11(8-10)21(16,18)19/h2-8,17H,1H3,(H2,15,20)(H2,16,18,19).
What are the key properties of 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide?
5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-sulfamoylanilino)benzenecarbothioamide is sourced from PubChem (CID 107928403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).