[(3-bromo-4-iodophenyl)methylideneamino]thiourea

C8H7BrIN3S — CID 168536440

IUPAC[(3-bromo-4-iodophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(I)c(Br)c1
InChIInChI=1S/C8H7BrIN3S/c9-6-3-5(1-2-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeyVHZWIGZFDBXCTC-UHFFFAOYSA-N
MW384.04 g/mol
LogP2.22
Rot. Bonds2

About [(3-bromo-4-iodophenyl)methylideneamino]thiourea

[(3-bromo-4-iodophenyl)methylideneamino]thiourea (PubChem CID 168536440) has the molecular formula C8H7BrIN3S and a molecular weight of 384.04 g/mol. Its IUPAC name is [(3-bromo-4-iodophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-bromo-4-iodophenyl)methylideneamino]thiourea
PubChem CID168536440
Molecular FormulaC8H7BrIN3S
Molecular Weight384.04 g/mol
Exact Mass382.86
IUPAC Name[(3-bromo-4-iodophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(I)c(Br)c1
InChIInChI=1S/C8H7BrIN3S/c9-6-3-5(1-2-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeyVHZWIGZFDBXCTC-UHFFFAOYSA-N
XLogP2.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.04
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
CID 168535998
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea
CID 168535061
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
CID 168534349
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
(furan-3-ylmethylideneamino)thiourea
CID 71406800

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-4-iodophenyl)methylideneamino]thiourea?
The IUPAC name of [(3-bromo-4-iodophenyl)methylideneamino]thiourea (CID 168536440) is [(3-bromo-4-iodophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-bromo-4-iodophenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-bromo-4-iodophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(I)c(Br)c1.
What is the InChIKey of [(3-bromo-4-iodophenyl)methylideneamino]thiourea?
The InChIKey is VHZWIGZFDBXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrIN3S/c9-6-3-5(1-2-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14).
What are the key properties of [(3-bromo-4-iodophenyl)methylideneamino]thiourea?
[(3-bromo-4-iodophenyl)methylideneamino]thiourea has a molecular weight of 384.04 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-4-iodophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).