[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate

C14H17N3OS — CID 108914758

IUPAC[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate
SMILESC/C(=C\NC(=O)Nc1ccc(SC#N)cc1)C(C)C
InChIInChI=1S/C14H17N3OS/c1-10(2)11(3)8-16-14(18)17-12-4-6-13(7-5-12)19-9-15/h4-8,10H,1-3H3,(H2,16,17,18)/b11-8+
InChIKeyGCYPPWLHKPOZGA-DHZHZOJOSA-N
MW275.38 g/mol
LogP3.94
Rot. Bonds4

About [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate

[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate (PubChem CID 108914758) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate
PubChem CID108914758
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate
SMILESC/C(=C\NC(=O)Nc1ccc(SC#N)cc1)C(C)C
InChIInChI=1S/C14H17N3OS/c1-10(2)11(3)8-16-14(18)17-12-4-6-13(7-5-12)19-9-15/h4-8,10H,1-3H3,(H2,16,17,18)/b11-8+
InChIKeyGCYPPWLHKPOZGA-DHZHZOJOSA-N
XLogP3.94
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate
CID 108912202
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate
CID 108899741
[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108871509
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914663
[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108856432
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108817380
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527864
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate (CID 108914758) is [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate is C/C(=C\NC(=O)Nc1ccc(SC#N)cc1)C(C)C.
What is the InChIKey of [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate?
The InChIKey is GCYPPWLHKPOZGA-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10(2)11(3)8-16-14(18)17-12-4-6-13(7-5-12)19-9-15/h4-8,10H,1-3H3,(H2,16,17,18)/b11-8+.
What are the key properties of [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate?
[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate has a molecular weight of 275.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108914758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).