methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate

C15H20N4O2S — CID 169361073

IUPACmethyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
SMILESCCCCC(=O)Nc1cc(/N=C(/NC#N)SC)ccc1OC
InChIInChI=1S/C15H20N4O2S/c1-4-5-6-14(20)19-12-9-11(7-8-13(12)21-2)18-15(22-3)17-10-16/h7-9H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHQMBMGSIJMVORC-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.25
Rot. Bonds6

About methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate (PubChem CID 169361073) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
PubChem CID169361073
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Namemethyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
SMILESCCCCC(=O)Nc1cc(/N=C(/NC#N)SC)ccc1OC
InChIInChI=1S/C15H20N4O2S/c1-4-5-6-14(20)19-12-9-11(7-8-13(12)21-2)18-15(22-3)17-10-16/h7-9H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHQMBMGSIJMVORC-UHFFFAOYSA-N
XLogP3.25
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
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'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate 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-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-(3-ethenyl-4-methoxyphenyl)carbamimidothioate
CID 169364103
N-[2-methoxy-5-(1,2,2-tricyanoethenylamino)phenyl]pentanamide
CID 168607043
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
methyl N-cyano-N'-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]carbamimidothioate
CID 169360739
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890
N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]pentanamide
CID 39185870
N-(5-bromo-2-methoxyphenyl)octanamide
CID 60540438

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate (CID 169361073) is methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate is CCCCC(=O)Nc1cc(/N=C(/NC#N)SC)ccc1OC.
What is the InChIKey of methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate?
The InChIKey is HQMBMGSIJMVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-5-6-14(20)19-12-9-11(7-8-13(12)21-2)18-15(22-3)17-10-16/h7-9H,4-6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate has a molecular weight of 320.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate is sourced from PubChem (CID 169361073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).