4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide

C13H17ClN2O3S2 — CID 80694525

IUPAC4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCC1(C)CN(S(=O)(=O)c2cc(C(N)=S)ccc2Cl)CCO1
InChIInChI=1S/C13H17ClN2O3S2/c1-13(2)8-16(5-6-19-13)21(17,18)11-7-9(12(15)20)3-4-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyIWWDRBXDRMJXHX-UHFFFAOYSA-N
MW348.88 g/mol
LogP1.77
Rot. Bonds3

About 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide

4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide (PubChem CID 80694525) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
PubChem CID80694525
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCC1(C)CN(S(=O)(=O)c2cc(C(N)=S)ccc2Cl)CCO1
InChIInChI=1S/C13H17ClN2O3S2/c1-13(2)8-16(5-6-19-13)21(17,18)11-7-9(12(15)20)3-4-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)
InChIKeyIWWDRBXDRMJXHX-UHFFFAOYSA-N
XLogP1.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide 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

4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
CID 79177245
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2,2-dimethylmorpholine
CID 64607202
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 115582140
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-2-methylaniline
CID 43592447
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-1H-pyridin-2-one
CID 64607116
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide (CID 80694525) is 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide is CC1(C)CN(S(=O)(=O)c2cc(C(N)=S)ccc2Cl)CCO1.
What is the InChIKey of 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The InChIKey is IWWDRBXDRMJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c1-13(2)8-16(5-6-19-13)21(17,18)11-7-9(12(15)20)3-4-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20).
What are the key properties of 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide has a molecular weight of 348.88 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 80694525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).