1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea

C16H16BrN3OS — CID 6875406

IUPAC1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-7-8-15(14(17)9-13)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+
InChIKeyREHMQQADKYVDHV-VXLYETTFSA-N
MW378.30 g/mol
LogP3.46
Rot. Bonds5

About 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 6875406) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID6875406
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-7-8-15(14(17)9-13)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+
InChIKeyREHMQQADKYVDHV-VXLYETTFSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.46
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)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea 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)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea (CID 6875406) is 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is REHMQQADKYVDHV-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-18-16(22)20-19-10-13-7-8-15(14(17)9-13)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+.
What are the key properties of 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 378.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6875406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).