4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide

C12H15ClN2O4S2 — CID 80695523

IUPAC4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)NCC2COCCO2)c1
InChIInChI=1S/C12H15ClN2O4S2/c13-10-2-1-8(12(14)20)5-11(10)21(16,17)15-6-9-7-18-3-4-19-9/h1-2,5,9,15H,3-4,6-7H2,(H2,14,20)
InChIKeyBHCWXOQTPVTMKR-UHFFFAOYSA-N
MW350.85 g/mol
LogP0.67
Rot. Bonds5

About 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide

4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 80695523) has the molecular formula C12H15ClN2O4S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID80695523
Molecular FormulaC12H15ClN2O4S2
Molecular Weight350.85 g/mol
Exact Mass350.02
IUPAC Name4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)NCC2COCCO2)c1
InChIInChI=1S/C12H15ClN2O4S2/c13-10-2-1-8(12(14)20)5-11(10)21(16,17)15-6-9-7-18-3-4-19-9/h1-2,5,9,15H,3-4,6-7H2,(H2,14,20)
InChIKeyBHCWXOQTPVTMKR-UHFFFAOYSA-N
XLogP0.67
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 50.67
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

4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 80696165
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61023841
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
CID 62947117
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide (CID 80695523) is 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccc(Cl)c(S(=O)(=O)NCC2COCCO2)c1.
What is the InChIKey of 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is BHCWXOQTPVTMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S2/c13-10-2-1-8(12(14)20)5-11(10)21(16,17)15-6-9-7-18-3-4-19-9/h1-2,5,9,15H,3-4,6-7H2,(H2,14,20).
What are the key properties of 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 350.85 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 80695523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).