4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide

C13H17ClN2O3S2 — CID 80696165

IUPAC4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)NCC2CCCOC2)c1
InChIInChI=1S/C13H17ClN2O3S2/c14-11-4-3-10(13(15)20)6-12(11)21(17,18)16-7-9-2-1-5-19-8-9/h3-4,6,9,16H,1-2,5,7-8H2,(H2,15,20)
InChIKeyMWTMEEUYINETKQ-UHFFFAOYSA-N
MW348.88 g/mol
LogP1.68
Rot. Bonds5

About 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide

4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 80696165) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID80696165
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)NCC2CCCOC2)c1
InChIInChI=1S/C13H17ClN2O3S2/c14-11-4-3-10(13(15)20)6-12(11)21(17,18)16-7-9-2-1-5-19-8-9/h3-4,6,9,16H,1-2,5,7-8H2,(H2,15,20)
InChIKeyMWTMEEUYINETKQ-UHFFFAOYSA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 103050953
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 94061212
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
5-amino-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 43370966
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
6-amino-5-chloro-N-(oxan-3-ylmethyl)pyridine-3-sulfonamide
CID 64601682
3-(oxolan-3-ylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106597230

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide (CID 80696165) is 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccc(Cl)c(S(=O)(=O)NCC2CCCOC2)c1.
What is the InChIKey of 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is MWTMEEUYINETKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c14-11-4-3-10(13(15)20)6-12(11)21(17,18)16-7-9-2-1-5-19-8-9/h3-4,6,9,16H,1-2,5,7-8H2,(H2,15,20).
What are the key properties of 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide?
4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 348.88 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 80696165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).