methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate

C13H15ClN4S — CID 169361170

IUPACmethyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(Cl)c1N1CCCC1)NC#N
InChIInChI=1S/C13H15ClN4S/c1-19-13(16-9-15)17-11-6-4-5-10(14)12(11)18-7-2-3-8-18/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyVEFFULQWFMKUNG-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.36
Rot. Bonds2

About methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate

methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169361170) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
PubChem CID169361170
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Namemethyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(Cl)c1N1CCCC1)NC#N
InChIInChI=1S/C13H15ClN4S/c1-19-13(16-9-15)17-11-6-4-5-10(14)12(11)18-7-2-3-8-18/h4-6H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyVEFFULQWFMKUNG-UHFFFAOYSA-N
XLogP3.36
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.36
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-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
methyl N'-(5-chloro-9-oxo-10H-acridin-4-yl)-N-cyanocarbamimidothioate
CID 169364249
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
CID 169361274
methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
CID 169362300
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate
CID 169361370

Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate (CID 169361170) is methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cccc(Cl)c1N1CCCC1)NC#N.
What is the InChIKey of methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is VEFFULQWFMKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-19-13(16-9-15)17-11-6-4-5-10(14)12(11)18-7-2-3-8-18/h4-6H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 294.81 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).