1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea

C16H16BrN3OS — CID 18283865

IUPAC1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C(\C)c2cccc(Br)c2)c1
InChIInChI=1S/C16H16BrN3OS/c1-11(12-5-3-6-13(17)9-12)19-20-16(22)18-14-7-4-8-15(10-14)21-2/h3-10H,1-2H3,(H2,18,20,22)/b19-11+
InChIKeyWMZJUYYVDNZXGL-YBFXNURJSA-N
MW378.30 g/mol
LogP4.17
Rot. Bonds4

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

1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea (PubChem CID 18283865) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
PubChem CID18283865
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C(\C)c2cccc(Br)c2)c1
InChIInChI=1S/C16H16BrN3OS/c1-11(12-5-3-6-13(17)9-12)19-20-16(22)18-14-7-4-8-15(10-14)21-2/h3-10H,1-2H3,(H2,18,20,22)/b19-11+
InChIKeyWMZJUYYVDNZXGL-YBFXNURJSA-N
XLogP4.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)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

1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 22829855
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135983097
1-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966014
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256403
N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 9176380
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea (CID 18283865) is 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N/N=C(\C)c2cccc(Br)c2)c1.
What is the InChIKey of 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is WMZJUYYVDNZXGL-YBFXNURJSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-11(12-5-3-6-13(17)9-12)19-20-16(22)18-14-7-4-8-15(10-14)21-2/h3-10H,1-2H3,(H2,18,20,22)/b19-11+.
What are the key properties of 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea?
1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 378.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 18283865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).