1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea

C16H17BrN4S — CID 46885999

IUPAC1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea
SMILESC/C(=N\NC(=S)NNc1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN4S/c1-11-3-9-15(10-4-11)19-21-16(22)20-18-12(2)13-5-7-14(17)8-6-13/h3-10,19H,1-2H3,(H2,20,21,22)/b18-12+
InChIKeyMIGGVBGZRGZFTC-LDADJPATSA-N
MW377.31 g/mol
LogP3.97
Rot. Bonds4

About 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea

1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea (PubChem CID 46885999) has the molecular formula C16H17BrN4S and a molecular weight of 377.31 g/mol. Its IUPAC name is 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea
PubChem CID46885999
Molecular FormulaC16H17BrN4S
Molecular Weight377.31 g/mol
Exact Mass376.04
IUPAC Name1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea
SMILESC/C(=N\NC(=S)NNc1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN4S/c1-11-3-9-15(10-4-11)19-21-16(22)20-18-12(2)13-5-7-14(17)8-6-13/h3-10,19H,1-2H3,(H2,20,21,22)/b18-12+
InChIKeyMIGGVBGZRGZFTC-LDADJPATSA-N
XLogP3.97
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)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-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea?
The IUPAC name of 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea (CID 46885999) is 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea.
What is the SMILES notation for 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea?
The canonical SMILES for 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea is C/C(=N\NC(=S)NNc1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea?
The InChIKey is MIGGVBGZRGZFTC-LDADJPATSA-N. The full InChI is InChI=1S/C16H17BrN4S/c1-11-3-9-15(10-4-11)19-21-16(22)20-18-12(2)13-5-7-14(17)8-6-13/h3-10,19H,1-2H3,(H2,20,21,22)/b18-12+.
What are the key properties of 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea?
1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea has a molecular weight of 377.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea is sourced from PubChem (CID 46885999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).