1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea

C19H24N4O2S2 — CID 5466445

IUPAC1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C(\C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C19H24N4O2S2/c1-4-14-20-19(26)22-21-15(2)16-10-12-18(13-11-16)27(24,25)23(3)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H2,20,22,26)/b21-15+
InChIKeyAFALIXPOCRDOPL-RCCKNPSSSA-N
MW404.56 g/mol
LogP3.11
Rot. Bonds7

About 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea

1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea (PubChem CID 5466445) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea.

Molecular Properties

Compound Name1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea
PubChem CID5466445
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C(\C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C19H24N4O2S2/c1-4-14-20-19(26)22-21-15(2)16-10-12-18(13-11-16)27(24,25)23(3)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H2,20,22,26)/b21-15+
InChIKeyAFALIXPOCRDOPL-RCCKNPSSSA-N
XLogP3.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea?
The IUPAC name of 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea (CID 5466445) is 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea.
What is the SMILES notation for 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea?
The canonical SMILES for 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea is CCCNC(=S)N/N=C(\C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea?
The InChIKey is AFALIXPOCRDOPL-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-4-14-20-19(26)22-21-15(2)16-10-12-18(13-11-16)27(24,25)23(3)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H2,20,22,26)/b21-15+.
What are the key properties of 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea?
1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea has a molecular weight of 404.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-[methyl(phenyl)sulfamoyl]phenyl]ethylideneamino]-3-propylthiourea is sourced from PubChem (CID 5466445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).