1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea

C16H21N5O4S3 — CID 46800339

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1cccs1
InChIInChI=1S/C16H21N5O4S3/c1-3-20(4-2)28(24,25)15-10-12(21(22)23)7-8-14(15)18-19-16(26)17-11-13-6-5-9-27-13/h5-10,18H,3-4,11H2,1-2H3,(H2,17,19,26)
InChIKeyGUHQJFQAJIWIIH-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.68
Rot. Bonds9

About 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 46800339) has the molecular formula C16H21N5O4S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID46800339
Molecular FormulaC16H21N5O4S3
Molecular Weight443.58 g/mol
Exact Mass443.08
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1cccs1
InChIInChI=1S/C16H21N5O4S3/c1-3-20(4-2)28(24,25)15-10-12(21(22)23)7-8-14(15)18-19-16(26)17-11-13-6-5-9-27-13/h5-10,18H,3-4,11H2,1-2H3,(H2,17,19,26)
InChIKeyGUHQJFQAJIWIIH-UHFFFAOYSA-N
XLogP2.68
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea (CID 46800339) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1cccs1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is GUHQJFQAJIWIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S3/c1-3-20(4-2)28(24,25)15-10-12(21(22)23)7-8-14(15)18-19-16(26)17-11-13-6-5-9-27-13/h5-10,18H,3-4,11H2,1-2H3,(H2,17,19,26).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 443.58 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 46800339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).