methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate

C14H13ClN2O2S2 — CID 19855089

IUPACmethyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate
SMILESCS/C(=N\S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O2S2/c1-20-14(16-12-7-5-6-11(15)10-12)17-21(18,19)13-8-3-2-4-9-13/h2-10H,1H3,(H,16,17)
InChIKeyHQWFDWYAJGDHLW-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.86
Rot. Bonds3

About methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate

methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate (PubChem CID 19855089) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate
PubChem CID19855089
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Namemethyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate
SMILESCS/C(=N\S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O2S2/c1-20-14(16-12-7-5-6-11(15)10-12)17-21(18,19)13-8-3-2-4-9-13/h2-10H,1H3,(H,16,17)
InChIKeyHQWFDWYAJGDHLW-UHFFFAOYSA-N
XLogP3.86
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
methyl N'-(benzenesulfonyl)-N-(4-chlorophenyl)carbamimidothioate
CID 10712227
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(4-chlorophenyl)sulfonyl-N-(3-hydroxyphenyl)benzenecarboximidamide
CID 4543922
1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
methyl (Z)-N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 5414602
3-(benzenesulfonamido)-N-(3-chlorophenyl)benzamide
CID 7541939
4-(benzenesulfonyl)-N-(3-chlorophenyl)butanamide
CID 41273157
2-chloro-N'-(4-chlorophenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 3445259
1-(3-chlorophenyl)-3-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]urea
CID 2224609

Frequently Asked Questions

What is the IUPAC name of methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate?
The IUPAC name of methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate (CID 19855089) is methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate?
The canonical SMILES for methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate is CS/C(=N\S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate?
The InChIKey is HQWFDWYAJGDHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-20-14(16-12-7-5-6-11(15)10-12)17-21(18,19)13-8-3-2-4-9-13/h2-10H,1H3,(H,16,17).
What are the key properties of methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate?
methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate has a molecular weight of 340.86 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(benzenesulfonyl)-N-(3-chlorophenyl)carbamimidothioate is sourced from PubChem (CID 19855089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).