3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide

C13H15N3O3S2 — CID 106372384

IUPAC3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCc1cnc(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)o1
InChIInChI=1S/C13H15N3O3S2/c1-9-6-15-12(19-9)7-16-21(17,18)8-10-3-2-4-11(5-10)13(14)20/h2-6,16H,7-8H2,1H3,(H2,14,20)
InChIKeyWNCJFYONLWCKSX-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.24
Rot. Bonds6

About 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide

3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide (PubChem CID 106372384) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
PubChem CID106372384
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCc1cnc(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)o1
InChIInChI=1S/C13H15N3O3S2/c1-9-6-15-12(19-9)7-16-21(17,18)8-10-3-2-4-11(5-10)13(14)20/h2-6,16H,7-8H2,1H3,(H2,14,20)
InChIKeyWNCJFYONLWCKSX-UHFFFAOYSA-N
XLogP1.24
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.24
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

3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzoic acid
CID 106370360
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-[(5-methyl-3-pyridinyl)sulfamoylmethyl]benzenecarbothioamide
CID 107585589
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
CID 114180408
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
1-(2-cyanophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanesulfonamide
CID 103830213

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide (CID 106372384) is 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide is Cc1cnc(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)o1.
What is the InChIKey of 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The InChIKey is WNCJFYONLWCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-9-6-15-12(19-9)7-16-21(17,18)8-10-3-2-4-11(5-10)13(14)20/h2-6,16H,7-8H2,1H3,(H2,14,20).
What are the key properties of 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide?
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide has a molecular weight of 325.42 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 106372384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).