1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea

C14H15Cl2N3O3S3 — CID 11583010

IUPAC1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea
SMILESCCN(C)S(=O)(=O)C1SC=C(NC(=S)Nc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C14H15Cl2N3O3S3/c1-3-19(2)25(21,22)13-12(20)10(7-24-13)18-14(23)17-9-6-4-5-8(15)11(9)16/h4-7,13H,3H2,1-2H3,(H2,17,18,23)
InChIKeyIJJUUULCAHJCBB-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.04
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea

1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea (PubChem CID 11583010) has the molecular formula C14H15Cl2N3O3S3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea
PubChem CID11583010
Molecular FormulaC14H15Cl2N3O3S3
Molecular Weight440.40 g/mol
Exact Mass438.97
IUPAC Name1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea
SMILESCCN(C)S(=O)(=O)C1SC=C(NC(=S)Nc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C14H15Cl2N3O3S3/c1-3-19(2)25(21,22)13-12(20)10(7-24-13)18-14(23)17-9-6-4-5-8(15)11(9)16/h4-7,13H,3H2,1-2H3,(H2,17,18,23)
InChIKeyIJJUUULCAHJCBB-UHFFFAOYSA-N
XLogP3.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.04
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

1-(2,3-dichlorophenyl)-3-[5-(4-ethylpiperazin-1-yl)sulfonyl-4-oxothiophen-3-yl]urea
CID 11547474
1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
CID 2731362
1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea
CID 59654557
1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705
3-(2,3-dichlorophenyl)-1,1-diethylurea
CID 4098247
2-[[2-(2,3-dichloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62821132
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2,3-dichlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]thiourea
CID 2206508
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
1-(2,3-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8669095
3-(2,3-dichlorophenyl)-1-ethyl-1-phenylurea
CID 108991555

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea (CID 11583010) is 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea is CCN(C)S(=O)(=O)C1SC=C(NC(=S)Nc2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea?
The InChIKey is IJJUUULCAHJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O3S3/c1-3-19(2)25(21,22)13-12(20)10(7-24-13)18-14(23)17-9-6-4-5-8(15)11(9)16/h4-7,13H,3H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea?
1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea has a molecular weight of 440.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea is sourced from PubChem (CID 11583010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).