3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide

C14H20N2O3S2 — CID 62966520

IUPAC3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H20N2O3S2/c1-16(21(17,18)13-5-7-19-8-6-13)10-11-3-2-4-12(9-11)14(15)20/h2-4,9,13H,5-8,10H2,1H3,(H2,15,20)
InChIKeyXVNOQHGPAUEFKZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.26
Rot. Bonds5

About 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide

3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide (PubChem CID 62966520) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
PubChem CID62966520
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C14H20N2O3S2/c1-16(21(17,18)13-5-7-19-8-6-13)10-11-3-2-4-12(9-11)14(15)20/h2-4,9,13H,5-8,10H2,1H3,(H2,15,20)
InChIKeyXVNOQHGPAUEFKZ-UHFFFAOYSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]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

3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
CID 114808337
N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 55141744
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
CID 62966538
3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
CID 114808335
N-[[2-(aminomethyl)phenyl]methyl]-N-methyloxane-4-sulfonamide
CID 62047698
N-[[3-(aminomethyl)phenyl]methyl]-N-methylcyclohexanesulfonamide
CID 61065125
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide
CID 76979356

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide (CID 62966520) is 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide?
The InChIKey is XVNOQHGPAUEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-16(21(17,18)13-5-7-19-8-6-13)10-11-3-2-4-12(9-11)14(15)20/h2-4,9,13H,5-8,10H2,1H3,(H2,15,20).
What are the key properties of 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62966520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).