methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate

C10H9Br2N3OS — CID 103414201

IUPACmethyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
SMILESCOc1cc(/N=C(/NC#N)SC)c(Br)cc1Br
InChIInChI=1S/C10H9Br2N3OS/c1-16-9-4-8(6(11)3-7(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyATYKSFDPTIBKMI-UHFFFAOYSA-N
MW379.08 g/mol
LogP3.64
Rot. Bonds2

About methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate

methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate (PubChem CID 103414201) has the molecular formula C10H9Br2N3OS and a molecular weight of 379.08 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
PubChem CID103414201
Molecular FormulaC10H9Br2N3OS
Molecular Weight379.08 g/mol
Exact Mass376.88
IUPAC Namemethyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
SMILESCOc1cc(/N=C(/NC#N)SC)c(Br)cc1Br
InChIInChI=1S/C10H9Br2N3OS/c1-16-9-4-8(6(11)3-7(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyATYKSFDPTIBKMI-UHFFFAOYSA-N
XLogP3.64
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.08
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
CID 169363373
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
CID 169360510
methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
CID 169360893
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
CID 169364103

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate (CID 103414201) is methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate is COc1cc(/N=C(/NC#N)SC)c(Br)cc1Br.
What is the InChIKey of methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate?
The InChIKey is ATYKSFDPTIBKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3OS/c1-16-9-4-8(6(11)3-7(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate has a molecular weight of 379.08 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 103414201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).