3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide

C10H10N4O2S3 — CID 54897181

IUPAC3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)Nc2nncs2)c1
InChIInChI=1S/C10H10N4O2S3/c11-9(17)8-3-1-2-7(4-8)5-19(15,16)14-10-13-12-6-18-10/h1-4,6H,5H2,(H2,11,17)(H,13,14)
InChIKeyVACXRZXTFAHYGV-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.11
Rot. Bonds5

About 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide

3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 54897181) has the molecular formula C10H10N4O2S3 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide
PubChem CID54897181
Molecular FormulaC10H10N4O2S3
Molecular Weight314.42 g/mol
Exact Mass314.00
IUPAC Name3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)Nc2nncs2)c1
InChIInChI=1S/C10H10N4O2S3/c11-9(17)8-3-1-2-7(4-8)5-19(15,16)14-10-13-12-6-18-10/h1-4,6H,5H2,(H2,11,17)(H,13,14)
InChIKeyVACXRZXTFAHYGV-UHFFFAOYSA-N
XLogP1.11
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71967960
1-[4-(aminomethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 106081189
3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide
CID 107585589
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
CID 61470628
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide (CID 54897181) is 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CS(=O)(=O)Nc2nncs2)c1.
What is the InChIKey of 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is VACXRZXTFAHYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S3/c11-9(17)8-3-1-2-7(4-8)5-19(15,16)14-10-13-12-6-18-10/h1-4,6H,5H2,(H2,11,17)(H,13,14).
What are the key properties of 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 314.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 54897181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).