methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate

C13H16Cl2N4S — CID 169361257

IUPACmethyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c(Cl)cc1NCC(C)C)NC#N
InChIInChI=1S/C13H16Cl2N4S/c1-8(2)6-17-11-4-9(14)10(15)5-12(11)19-13(20-3)18-7-16/h4-5,8,17H,6H2,1-3H3,(H,18,19)
InChIKeyZXZSIKLCWCGKTJ-UHFFFAOYSA-N
MW331.27 g/mol
LogP4.48
Rot. Bonds4

About methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate

methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate (PubChem CID 169361257) has the molecular formula C13H16Cl2N4S and a molecular weight of 331.27 g/mol. Its IUPAC name is methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate
PubChem CID169361257
Molecular FormulaC13H16Cl2N4S
Molecular Weight331.27 g/mol
Exact Mass330.05
IUPAC Namemethyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c(Cl)cc1NCC(C)C)NC#N
InChIInChI=1S/C13H16Cl2N4S/c1-8(2)6-17-11-4-9(14)10(15)5-12(11)19-13(20-3)18-7-16/h4-5,8,17H,6H2,1-3H3,(H,18,19)
InChIKeyZXZSIKLCWCGKTJ-UHFFFAOYSA-N
XLogP4.48
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate (CID 169361257) is methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate is CS/C(=N\c1cc(Cl)c(Cl)cc1NCC(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate?
The InChIKey is ZXZSIKLCWCGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4S/c1-8(2)6-17-11-4-9(14)10(15)5-12(11)19-13(20-3)18-7-16/h4-5,8,17H,6H2,1-3H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate has a molecular weight of 331.27 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate is sourced from PubChem (CID 169361257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).