methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate

C16H22N4S — CID 169361652

IUPACmethyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C)ccc1N1CCCCCC1)NC#N
InChIInChI=1S/C16H22N4S/c1-13-7-8-15(20-9-5-3-4-6-10-20)14(11-13)19-16(21-2)18-12-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyKCNOSXQGQMXDNA-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.80
Rot. Bonds2

About methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate

methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate (PubChem CID 169361652) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
PubChem CID169361652
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Namemethyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C)ccc1N1CCCCCC1)NC#N
InChIInChI=1S/C16H22N4S/c1-13-7-8-15(20-9-5-3-4-6-10-20)14(11-13)19-16(21-2)18-12-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyKCNOSXQGQMXDNA-UHFFFAOYSA-N
XLogP3.80
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.80
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'}

Analyze methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
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
methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
CID 169360878
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
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'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
CID 169361987
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate (CID 169361652) is methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C)ccc1N1CCCCCC1)NC#N.
What is the InChIKey of methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate?
The InChIKey is KCNOSXQGQMXDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-13-7-8-15(20-9-5-3-4-6-10-20)14(11-13)19-16(21-2)18-12-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19).
What are the key properties of methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate has a molecular weight of 302.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).