[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea

C11H13Cl2N3O2S2 — CID 2835384

IUPAC[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea
SMILESCC(CCS(=O)(=O)c1cc(Cl)ccc1Cl)=NNC(N)=S
InChIInChI=1S/C11H13Cl2N3O2S2/c1-7(15-16-11(14)19)4-5-20(17,18)10-6-8(12)2-3-9(10)13/h2-3,6H,4-5H2,1H3,(H3,14,16,19)
InChIKeyIJNIAJPHTQSBGZ-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.37
Rot. Bonds5

About [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea

[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea (PubChem CID 2835384) has the molecular formula C11H13Cl2N3O2S2 and a molecular weight of 354.28 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea
PubChem CID2835384
Molecular FormulaC11H13Cl2N3O2S2
Molecular Weight354.28 g/mol
Exact Mass352.98
IUPAC Name[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea
SMILESCC(CCS(=O)(=O)c1cc(Cl)ccc1Cl)=NNC(N)=S
InChIInChI=1S/C11H13Cl2N3O2S2/c1-7(15-16-11(14)19)4-5-20(17,18)10-6-8(12)2-3-9(10)13/h2-3,6H,4-5H2,1H3,(H3,14,16,19)
InChIKeyIJNIAJPHTQSBGZ-UHFFFAOYSA-N
XLogP2.37
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea
CID 2835385
2-(2,5-dichlorophenyl)sulfonylacetamide
CID 13344609
3-(2,5-dichlorophenyl)sulfonyl-N-(3-methylphenyl)propanamide
CID 126223702
2-[(2,5-dichlorophenyl)sulfonylamino]ethanethioamide
CID 61127500
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104
3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
CID 64641245
2-(2,5-dichlorophenyl)sulfonylethyl-[2-(methylamino)-2-oxoethyl]azanium
CID 8772315
3-(2,5-dichlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 26821529
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 139080292
4-(2,5-dichlorophenyl)sulfonyl-1-thiophen-2-ylbutan-1-one
CID 64643110
[2-(tert-butylamino)-2-oxoethyl]-[2-(2,5-dichlorophenyl)sulfonylethyl]-methylazanium
CID 8767670

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea?
The IUPAC name of [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea (CID 2835384) is [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea.
What is the SMILES notation for [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea?
The canonical SMILES for [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea is CC(CCS(=O)(=O)c1cc(Cl)ccc1Cl)=NNC(N)=S.
What is the InChIKey of [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea?
The InChIKey is IJNIAJPHTQSBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2S2/c1-7(15-16-11(14)19)4-5-20(17,18)10-6-8(12)2-3-9(10)13/h2-3,6H,4-5H2,1H3,(H3,14,16,19).
What are the key properties of [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea?
[4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea has a molecular weight of 354.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenyl)sulfonylbutan-2-ylideneamino]thiourea is sourced from PubChem (CID 2835384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).