methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate

C15H21N3S — CID 169360475

IUPACmethyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate
SMILESCCCCCCc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C15H21N3S/c1-3-4-5-6-7-13-8-10-14(11-9-13)18-15(19-2)17-12-16/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyRZGAHDUKOLFKQS-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.23
Rot. Bonds6

About methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate

methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate (PubChem CID 169360475) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate
PubChem CID169360475
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Namemethyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate
SMILESCCCCCCc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C15H21N3S/c1-3-4-5-6-7-13-8-10-14(11-9-13)18-15(19-2)17-12-16/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyRZGAHDUKOLFKQS-UHFFFAOYSA-N
XLogP4.23
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
CID 169360893
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
CID 169361341
bis(4-decylphenyl)diazene
CID 71359462
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
2-(4-butylphenyl)-N-cyanoacetamide
CID 79195321
1-butyl-4-nonylbenzene
CID 59545302
4-heptylbenzonitrile
CID 575863
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
CID 19789029

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate (CID 169360475) is methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate is CCCCCCc1ccc(/N=C(/NC#N)SC)cc1.
What is the InChIKey of methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate?
The InChIKey is RZGAHDUKOLFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-4-5-6-7-13-8-10-14(11-9-13)18-15(19-2)17-12-16/h8-11H,3-7H2,1-2H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate?
methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate has a molecular weight of 275.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate is sourced from PubChem (CID 169360475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).