3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide

C14H15N3O2S2 — CID 107585589

IUPAC3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCc1cncc(NS(=O)(=O)Cc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C14H15N3O2S2/c1-10-5-13(8-16-7-10)17-21(18,19)9-11-3-2-4-12(6-11)14(15)20/h2-8,17H,9H2,1H3,(H2,15,20)
InChIKeyMOBMHPUBYVKYIE-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.97
Rot. Bonds5

About 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide

3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 107585589) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID107585589
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCc1cncc(NS(=O)(=O)Cc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C14H15N3O2S2/c1-10-5-13(8-16-7-10)17-21(18,19)9-11-3-2-4-12(6-11)14(15)20/h2-8,17H,9H2,1H3,(H2,15,20)
InChIKeyMOBMHPUBYVKYIE-UHFFFAOYSA-N
XLogP1.97
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 54897181
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[[(5-methyl-3-pyridinyl)amino]methyl]benzamide
CID 103824002
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
2-[(5-methyl-3-pyridinyl)sulfamoyl]acetic acid
CID 107584611
1-(2-chlorophenyl)-N-(5-methyl-3-pyridinyl)methanesulfonamide
CID 110727363
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide (CID 107585589) is 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide is Cc1cncc(NS(=O)(=O)Cc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is MOBMHPUBYVKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10-5-13(8-16-7-10)17-21(18,19)9-11-3-2-4-12(6-11)14(15)20/h2-8,17H,9H2,1H3,(H2,15,20).
What are the key properties of 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide?
3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 107585589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).