[(E)-(3-bromophenyl)methylideneamino]thiourea

C8H8BrN3S — CID 7695054

IUPAC[(E)-(3-bromophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C8H8BrN3S/c9-7-3-1-2-6(4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
InChIKeyFGGWIXJNLRDBPW-VZUCSPMQSA-N
MW258.14 g/mol
LogP1.62
Rot. Bonds2

About [(E)-(3-bromophenyl)methylideneamino]thiourea

[(E)-(3-bromophenyl)methylideneamino]thiourea (PubChem CID 7695054) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is [(E)-(3-bromophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-bromophenyl)methylideneamino]thiourea
PubChem CID7695054
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name[(E)-(3-bromophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C8H8BrN3S/c9-7-3-1-2-6(4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
InChIKeyFGGWIXJNLRDBPW-VZUCSPMQSA-N
XLogP1.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 51.62
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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Related Compounds

[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
[(3-bromo-4-iodophenyl)methylideneamino]thiourea
CID 168536440
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-bromophenyl)methylideneamino]thiourea (CID 7695054) is [(E)-(3-bromophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-bromophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-bromophenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cccc(Br)c1.
What is the InChIKey of [(E)-(3-bromophenyl)methylideneamino]thiourea?
The InChIKey is FGGWIXJNLRDBPW-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H8BrN3S/c9-7-3-1-2-6(4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+.
What are the key properties of [(E)-(3-bromophenyl)methylideneamino]thiourea?
[(E)-(3-bromophenyl)methylideneamino]thiourea has a molecular weight of 258.14 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromophenyl)methylideneamino]thiourea is sourced from PubChem (CID 7695054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).