methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate

C15H17N5S — CID 169364058

IUPACmethyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(C#N)ccc1N1CCCCC1)NC#N
InChIInChI=1S/C15H17N5S/c1-21-15(18-11-17)19-13-9-12(10-16)5-6-14(13)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyPJIIODJBHNIJHA-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.97
Rot. Bonds2

About methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate

methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate (PubChem CID 169364058) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
PubChem CID169364058
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Namemethyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(C#N)ccc1N1CCCCC1)NC#N
InChIInChI=1S/C15H17N5S/c1-21-15(18-11-17)19-13-9-12(10-16)5-6-14(13)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyPJIIODJBHNIJHA-UHFFFAOYSA-N
XLogP2.97
TPSA75.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate with MolForge

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Related Compounds

methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
CID 129016065
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169361131
methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
CID 169361274
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate (CID 169364058) is methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate is CS/C(=N\c1cc(C#N)ccc1N1CCCCC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate?
The InChIKey is PJIIODJBHNIJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-21-15(18-11-17)19-13-9-12(10-16)5-6-14(13)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate?
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate has a molecular weight of 299.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate is sourced from PubChem (CID 169364058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).