2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide

C13H15N3O3S2 — CID 107799090

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)c2c(C)noc2C)c1C(N)=S
InChIInChI=1S/C13H15N3O3S2/c1-7-5-4-6-10(11(7)13(14)20)16-21(17,18)12-8(2)15-19-9(12)3/h4-6,16H,1-3H3,(H2,14,20)
InChIKeyHLNUTDRPFWIZMT-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide (PubChem CID 107799090) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
PubChem CID107799090
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)c2c(C)noc2C)c1C(N)=S
InChIInChI=1S/C13H15N3O3S2/c1-7-5-4-6-10(11(7)13(14)20)16-21(17,18)12-8(2)15-19-9(12)3/h4-6,16H,1-3H3,(H2,14,20)
InChIKeyHLNUTDRPFWIZMT-UHFFFAOYSA-N
XLogP2.03
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.03
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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
CID 43581042
N-(3-iodo-2-methylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113368492
N-[2-(hydroxymethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 60640605
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
CID 107799115
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-amino-4-methylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 43259158
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881181
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799125
3,5-dimethyl-N-(3-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 6621829
2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide
CID 107799054
N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 134100209

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide (CID 107799090) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide is Cc1cccc(NS(=O)(=O)c2c(C)noc2C)c1C(N)=S.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
The InChIKey is HLNUTDRPFWIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-7-5-4-6-10(11(7)13(14)20)16-21(17,18)12-8(2)15-19-9(12)3/h4-6,16H,1-3H3,(H2,14,20).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide has a molecular weight of 325.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide is sourced from PubChem (CID 107799090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).