[(2-bromo-4-methylphenyl)methylideneamino]thiourea

C9H10BrN3S — CID 168534183

IUPAC[(2-bromo-4-methylphenyl)methylideneamino]thiourea
SMILESCc1ccc(C=NNC(N)=S)c(Br)c1
InChIInChI=1S/C9H10BrN3S/c1-6-2-3-7(8(10)4-6)5-12-13-9(11)14/h2-5H,1H3,(H3,11,13,14)
InChIKeyYOVIXFCJMCVATC-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.92
Rot. Bonds2

About [(2-bromo-4-methylphenyl)methylideneamino]thiourea

[(2-bromo-4-methylphenyl)methylideneamino]thiourea (PubChem CID 168534183) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is [(2-bromo-4-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-bromo-4-methylphenyl)methylideneamino]thiourea
PubChem CID168534183
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name[(2-bromo-4-methylphenyl)methylideneamino]thiourea
SMILESCc1ccc(C=NNC(N)=S)c(Br)c1
InChIInChI=1S/C9H10BrN3S/c1-6-2-3-7(8(10)4-6)5-12-13-9(11)14/h2-5H,1H3,(H3,11,13,14)
InChIKeyYOVIXFCJMCVATC-UHFFFAOYSA-N
XLogP1.92
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.92
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

[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
(2-bromo-5-methylphenyl)thiourea
CID 82757187
N-[(E)-(2-bromo-4-methylphenyl)methylideneamino]-4-fluoroaniline
CID 11301243
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]thiourea
CID 136657265
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(6-bromo-2-methoxy-3-pyridinyl)methylideneamino]thiourea
CID 3964553

Frequently Asked Questions

What is the IUPAC name of [(2-bromo-4-methylphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-bromo-4-methylphenyl)methylideneamino]thiourea (CID 168534183) is [(2-bromo-4-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-bromo-4-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-bromo-4-methylphenyl)methylideneamino]thiourea is Cc1ccc(C=NNC(N)=S)c(Br)c1.
What is the InChIKey of [(2-bromo-4-methylphenyl)methylideneamino]thiourea?
The InChIKey is YOVIXFCJMCVATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3S/c1-6-2-3-7(8(10)4-6)5-12-13-9(11)14/h2-5H,1H3,(H3,11,13,14).
What are the key properties of [(2-bromo-4-methylphenyl)methylideneamino]thiourea?
[(2-bromo-4-methylphenyl)methylideneamino]thiourea has a molecular weight of 272.17 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-4-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).