methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate

C13H16N4OS — CID 169363160

IUPACmethyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCCCC(=O)Nc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C13H16N4OS/c1-3-4-12(18)16-10-5-7-11(8-6-10)17-13(19-2)15-9-14/h5-8H,3-4H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyAUDUJUKPZMKKPW-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.85
Rot. Bonds4

About methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363160) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
PubChem CID169363160
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Namemethyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCCCC(=O)Nc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C13H16N4OS/c1-3-4-12(18)16-10-5-7-11(8-6-10)17-13(19-2)15-9-14/h5-8H,3-4H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyAUDUJUKPZMKKPW-UHFFFAOYSA-N
XLogP2.85
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.85
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'}

Analyze methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
CID 118636371
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
CID 169362520
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
methyl N-cyano-N'-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]carbamimidothioate
CID 169360739
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate (CID 169363160) is methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate is CCCC(=O)Nc1ccc(/N=C(/NC#N)SC)cc1.
What is the InChIKey of methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is AUDUJUKPZMKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-4-12(18)16-10-5-7-11(8-6-10)17-13(19-2)15-9-14/h5-8H,3-4H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 276.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).