[(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea

C14H12BrN3S — CID 25234547

IUPAC[(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrN3S/c15-12-8-4-7-11(9-12)13(17-18-14(16)19)10-5-2-1-3-6-10/h1-9H,(H3,16,18,19)/b17-13+
InChIKeyWXJCIRAGCWQLAC-GHRIWEEISA-N
MW334.24 g/mol
LogP3.03
Rot. Bonds3

About [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea

[(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea (PubChem CID 25234547) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea
PubChem CID25234547
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name[(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrN3S/c15-12-8-4-7-11(9-12)13(17-18-14(16)19)10-5-2-1-3-6-10/h1-9H,(H3,16,18,19)/b17-13+
InChIKeyWXJCIRAGCWQLAC-GHRIWEEISA-N
XLogP3.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea (CID 25234547) is [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea is NC(=S)N/N=C(\c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is WXJCIRAGCWQLAC-GHRIWEEISA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-12-8-4-7-11(9-12)13(17-18-14(16)19)10-5-2-1-3-6-10/h1-9H,(H3,16,18,19)/b17-13+.
What are the key properties of [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea?
[(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 334.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3-bromophenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 25234547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).