1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea

C16H20ClN3O3S2 — CID 8750030

IUPAC1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=S)NCc2ccco2)ccc1Cl
InChIInChI=1S/C16H20ClN3O3S2/c1-3-20(4-2)25(21,22)15-10-12(7-8-14(15)17)19-16(24)18-11-13-6-5-9-23-13/h5-10H,3-4,11H2,1-2H3,(H2,18,19,24)
InChIKeyVRQZFYNRPXDAQW-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.45
Rot. Bonds7

About 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea

1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 8750030) has the molecular formula C16H20ClN3O3S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID8750030
Molecular FormulaC16H20ClN3O3S2
Molecular Weight401.94 g/mol
Exact Mass401.06
IUPAC Name1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=S)NCc2ccco2)ccc1Cl
InChIInChI=1S/C16H20ClN3O3S2/c1-3-20(4-2)25(21,22)15-10-12(7-8-14(15)17)19-16(24)18-11-13-6-5-9-23-13/h5-10H,3-4,11H2,1-2H3,(H2,18,19,24)
InChIKeyVRQZFYNRPXDAQW-UHFFFAOYSA-N
XLogP3.45
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea 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

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 7995548
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
CID 8561609
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8873029
2-(4-bromophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 51618352
2-(4-aminophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 119679886
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 5147041
N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide
CID 19649192
2-(4-aminophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119679885
4-(aminomethyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]benzamide
CID 119266237
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563698
4-chloro-3-(diethylsulfamoyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)benzamide
CID 32992438

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea (CID 8750030) is 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea is CCN(CC)S(=O)(=O)c1cc(NC(=S)NCc2ccco2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VRQZFYNRPXDAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S2/c1-3-20(4-2)25(21,22)15-10-12(7-8-14(15)17)19-16(24)18-11-13-6-5-9-23-13/h5-10H,3-4,11H2,1-2H3,(H2,18,19,24).
What are the key properties of 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 401.94 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8750030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).