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

C18H23N5O4S2 — CID 3473625

IUPAC1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H23N5O4S2/c1-3-22(4-2)29(26,27)17-12-15(23(24)25)10-11-16(17)20-21-18(28)19-13-14-8-6-5-7-9-14/h5-12,20H,3-4,13H2,1-2H3,(H2,19,21,28)
InChIKeyHADKLYHCVGRRBQ-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.62
Rot. Bonds9

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

1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea (PubChem CID 3473625) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
PubChem CID3473625
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Name1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H23N5O4S2/c1-3-22(4-2)29(26,27)17-12-15(23(24)25)10-11-16(17)20-21-18(28)19-13-14-8-6-5-7-9-14/h5-12,20H,3-4,13H2,1-2H3,(H2,19,21,28)
InChIKeyHADKLYHCVGRRBQ-UHFFFAOYSA-N
XLogP2.62
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
The IUPAC name of 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea (CID 3473625) is 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
The InChIKey is HADKLYHCVGRRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-3-22(4-2)29(26,27)17-12-15(23(24)25)10-11-16(17)20-21-18(28)19-13-14-8-6-5-7-9-14/h5-12,20H,3-4,13H2,1-2H3,(H2,19,21,28).
What are the key properties of 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea has a molecular weight of 437.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea is sourced from PubChem (CID 3473625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).