(1E)-N-methylsulfanylprop-2-enimidoyl bromide

C4H6BrNS — CID 155717600

IUPAC(1E)-N-methylsulfanylprop-2-enimidoyl bromide
SMILESC=C/C(Br)=N\SC
InChIInChI=1S/C4H6BrNS/c1-3-4(5)6-7-2/h3H,1H2,2H3/b6-4+
InChIKeyXVWCRHQWMGYWBB-GQCTYLIASA-N
MW180.07 g/mol
LogP2.24
Rot. Bonds2

About (1E)-N-methylsulfanylprop-2-enimidoyl bromide

(1E)-N-methylsulfanylprop-2-enimidoyl bromide (PubChem CID 155717600) has the molecular formula C4H6BrNS and a molecular weight of 180.07 g/mol. Its IUPAC name is (1E)-N-methylsulfanylprop-2-enimidoyl bromide.

Molecular Properties

Compound Name(1E)-N-methylsulfanylprop-2-enimidoyl bromide
PubChem CID155717600
Molecular FormulaC4H6BrNS
Molecular Weight180.07 g/mol
Exact Mass178.94
IUPAC Name(1E)-N-methylsulfanylprop-2-enimidoyl bromide
SMILESC=C/C(Br)=N\SC
InChIInChI=1S/C4H6BrNS/c1-3-4(5)6-7-2/h3H,1H2,2H3/b6-4+
InChIKeyXVWCRHQWMGYWBB-GQCTYLIASA-N
XLogP2.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl(methylsulfanyl)diazene
CID 123306990
(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane
CID 143004877
ethane;methyl (1E)-N-methylsulfanylethanimidate
CID 143212666
3-ethenyl-4-methylsulfanylhexa-1,3,5-triene
CID 142108802
methyl (E)-2-(1-bromoprop-2-enylideneamino)-3-methylpent-2-enoate
CID 144763924
N-[(2E)-1,3-dibromopenta-2,4-dien-2-yl]methanimine;ethane
CID 163370351
(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine
CID 153037895
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
(1E)-1-methylsulfanylbuta-1,3-dien-2-amine
CID 155152094
(3Z)-4-bromohexa-1,3,5-trien-3-amine;ethane
CID 143722331
(3E,5Z)-4,8-dimethyl-5-methylsulfanylnona-1,3,5,7-tetraene
CID 134527831
(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine
CID 166130604

Frequently Asked Questions

What is the IUPAC name of (1E)-N-methylsulfanylprop-2-enimidoyl bromide?
The IUPAC name of (1E)-N-methylsulfanylprop-2-enimidoyl bromide (CID 155717600) is (1E)-N-methylsulfanylprop-2-enimidoyl bromide.
What is the SMILES notation for (1E)-N-methylsulfanylprop-2-enimidoyl bromide?
The canonical SMILES for (1E)-N-methylsulfanylprop-2-enimidoyl bromide is C=C/C(Br)=N\SC.
What is the InChIKey of (1E)-N-methylsulfanylprop-2-enimidoyl bromide?
The InChIKey is XVWCRHQWMGYWBB-GQCTYLIASA-N. The full InChI is InChI=1S/C4H6BrNS/c1-3-4(5)6-7-2/h3H,1H2,2H3/b6-4+.
What are the key properties of (1E)-N-methylsulfanylprop-2-enimidoyl bromide?
(1E)-N-methylsulfanylprop-2-enimidoyl bromide has a molecular weight of 180.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methylsulfanylprop-2-enimidoyl bromide is sourced from PubChem (CID 155717600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).