3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide

C13H20N2O3S2 — CID 104761760

IUPAC3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCOC(C)(C)CNS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O3S2/c1-13(2,18-3)9-15-20(16,17)8-10-5-4-6-11(7-10)12(14)19/h4-7,15H,8-9H2,1-3H3,(H2,14,19)
InChIKeyPKYJZNZTRPMOFW-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.17
Rot. Bonds7

About 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide

3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 104761760) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID104761760
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCOC(C)(C)CNS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O3S2/c1-13(2,18-3)9-15-20(16,17)8-10-5-4-6-11(7-10)12(14)19/h4-7,15H,8-9H2,1-3H3,(H2,14,19)
InChIKeyPKYJZNZTRPMOFW-UHFFFAOYSA-N
XLogP1.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]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

ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
CID 61470628
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide (CID 104761760) is 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide is COC(C)(C)CNS(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is PKYJZNZTRPMOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-13(2,18-3)9-15-20(16,17)8-10-5-4-6-11(7-10)12(14)19/h4-7,15H,8-9H2,1-3H3,(H2,14,19).
What are the key properties of 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide?
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 104761760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).