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

C20H22N4OS — CID 118636371

IUPACmethyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
SMILESCCCCC(=O)Nc1ccc(-c2ccc(/N=C(/NC#N)SC)cc2)cc1
InChIInChI=1S/C20H22N4OS/c1-3-4-5-19(25)23-17-10-6-15(7-11-17)16-8-12-18(13-9-16)24-20(26-2)22-14-21/h6-13H,3-5H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyYWQGJGWKRUJIOL-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.90
Rot. Bonds6

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

methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate (PubChem CID 118636371) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
PubChem CID118636371
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Namemethyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
SMILESCCCCC(=O)Nc1ccc(-c2ccc(/N=C(/NC#N)SC)cc2)cc1
InChIInChI=1S/C20H22N4OS/c1-3-4-5-19(25)23-17-10-6-15(7-11-17)16-8-12-18(13-9-16)24-20(26-2)22-14-21/h6-13H,3-5H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyYWQGJGWKRUJIOL-UHFFFAOYSA-N
XLogP4.90
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.90
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-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
CID 169361073
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
N-[4-(4-thionitrosophenyl)phenyl]pentanamide
CID 118636372
methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate
CID 169360475
N-(4-cyanophenyl)pentanamide
CID 2162994
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
N-(4-methylphenyl)pentanamide
CID 3662375
methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
CID 169362520
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate (CID 118636371) is methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate is CCCCC(=O)Nc1ccc(-c2ccc(/N=C(/NC#N)SC)cc2)cc1.
What is the InChIKey of methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate?
The InChIKey is YWQGJGWKRUJIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-4-5-19(25)23-17-10-6-15(7-11-17)16-8-12-18(13-9-16)24-20(26-2)22-14-21/h6-13H,3-5H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate has a molecular weight of 366.49 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate is sourced from PubChem (CID 118636371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).