2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide

C12H16N2O3S2 — CID 80714277

IUPAC2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)NC1CCOC1
InChIInChI=1S/C12H16N2O3S2/c13-12(18)11-4-2-1-3-9(11)8-19(15,16)14-10-5-6-17-7-10/h1-4,10,14H,5-8H2,(H2,13,18)
InChIKeyRPTWZAJVWJCXKF-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.53
Rot. Bonds5

About 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide

2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 80714277) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
PubChem CID80714277
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)NC1CCOC1
InChIInChI=1S/C12H16N2O3S2/c13-12(18)11-4-2-1-3-9(11)8-19(15,16)14-10-5-6-17-7-10/h1-4,10,14H,5-8H2,(H2,13,18)
InChIKeyRPTWZAJVWJCXKF-UHFFFAOYSA-N
XLogP0.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61480569
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
CID 119970801
4-(oxolan-3-ylsulfamoylmethyl)benzoic acid
CID 80716794
2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 54977500
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434
methyl 2-[(oxolan-3-ylamino)methyl]benzoate
CID 80716904
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide (CID 80714277) is 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccccc1CS(=O)(=O)NC1CCOC1.
What is the InChIKey of 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is RPTWZAJVWJCXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c13-12(18)11-4-2-1-3-9(11)8-19(15,16)14-10-5-6-17-7-10/h1-4,10,14H,5-8H2,(H2,13,18).
What are the key properties of 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide?
2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 80714277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).