4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide

C14H15N3O2S2 — CID 29295496

IUPAC4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H15N3O2S2/c15-14(20)11-3-5-12(6-4-11)17-9-10-1-7-13(8-2-10)21(16,18)19/h1-8,17H,9H2,(H2,15,20)(H2,16,18,19)
InChIKeyOEWXKTVQFOOIFB-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.58
Rot. Bonds5

About 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide

4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide (PubChem CID 29295496) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide
PubChem CID29295496
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H15N3O2S2/c15-14(20)11-3-5-12(6-4-11)17-9-10-1-7-13(8-2-10)21(16,18)19/h1-8,17H,9H2,(H2,15,20)(H2,16,18,19)
InChIKeyOEWXKTVQFOOIFB-UHFFFAOYSA-N
XLogP1.58
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.58
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

4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
4-[(pyridin-4-ylamino)methyl]benzenesulfonamide
CID 29036567
4-(2-sulfamoylethylamino)benzenecarbothioamide
CID 43552530
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide
CID 167881522
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
4-(2-ethylsulfonylethylamino)benzenecarbothioamide
CID 114111069
4-fluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 759573
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
(4-sulfamoylanilino)thiourea
CID 2826112
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165

Frequently Asked Questions

What is the IUPAC name of 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide (CID 29295496) is 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is OEWXKTVQFOOIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c15-14(20)11-3-5-12(6-4-11)17-9-10-1-7-13(8-2-10)21(16,18)19/h1-8,17H,9H2,(H2,15,20)(H2,16,18,19).
What are the key properties of 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide?
4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 29295496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).