methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate

C13H15ClN4OS — CID 169362089

IUPACmethyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1NC(=O)C(C)C)NC#N
InChIInChI=1S/C13H15ClN4OS/c1-8(2)12(19)17-10-5-4-9(14)6-11(10)18-13(20-3)16-7-15/h4-6,8H,1-3H3,(H,16,18)(H,17,19)
InChIKeyTVHFUKUHWSRZKG-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.36
Rot. Bonds3

About methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate

methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169362089) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
PubChem CID169362089
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Namemethyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1NC(=O)C(C)C)NC#N
InChIInChI=1S/C13H15ClN4OS/c1-8(2)12(19)17-10-5-4-9(14)6-11(10)18-13(20-3)16-7-15/h4-6,8H,1-3H3,(H,16,18)(H,17,19)
InChIKeyTVHFUKUHWSRZKG-UHFFFAOYSA-N
XLogP3.36
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.36
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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Related Compounds

methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
N-(2-azido-4-chlorophenyl)-2-methylpropanamide
CID 169325352
methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate
CID 169361257
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
CID 169362520
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309

Frequently Asked Questions

What is the IUPAC name of methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate (CID 169362089) is methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Cl)ccc1NC(=O)C(C)C)NC#N.
What is the InChIKey of methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is TVHFUKUHWSRZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-8(2)12(19)17-10-5-4-9(14)6-11(10)18-13(20-3)16-7-15/h4-6,8H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 310.81 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169362089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).