1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea

C13H12ClN3O2S2 — CID 12842866

IUPAC1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
SMILESO=S(=O)(NNC(=S)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H12ClN3O2S2/c14-10-5-4-6-11(9-10)15-13(20)16-17-21(18,19)12-7-2-1-3-8-12/h1-9,17H,(H2,15,16,20)
InChIKeyKWJSFWXDFJSBNB-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.52
Rot. Bonds4

About 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea

1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea (PubChem CID 12842866) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
PubChem CID12842866
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
SMILESO=S(=O)(NNC(=S)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H12ClN3O2S2/c14-10-5-4-6-11(9-10)15-13(20)16-17-21(18,19)12-7-2-1-3-8-12/h1-9,17H,(H2,15,16,20)
InChIKeyKWJSFWXDFJSBNB-UHFFFAOYSA-N
XLogP2.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
CID 134097455
[(3-chlorophenyl)sulfonylamino]thiourea
CID 65214631
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
CID 173361364
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
3-(benzenesulfonamido)-N-(3-chlorophenyl)benzamide
CID 7541939
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
5-(benzenesulfonamido)-2-chloro-N-(3-chlorophenyl)benzamide
CID 92674550

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea (CID 12842866) is 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea is O=S(=O)(NNC(=S)Nc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea?
The InChIKey is KWJSFWXDFJSBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c14-10-5-4-6-11(9-10)15-13(20)16-17-21(18,19)12-7-2-1-3-8-12/h1-9,17H,(H2,15,16,20).
What are the key properties of 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea?
1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea has a molecular weight of 341.85 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 12842866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).