[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate

C17H17N3OS — CID 108899741

IUPAC[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate
SMILESCc1ccccc1CCNC(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C17H17N3OS/c1-13-4-2-3-5-14(13)10-11-19-17(21)20-15-6-8-16(9-7-15)22-12-18/h2-9H,10-11H2,1H3,(H2,19,20,21)
InChIKeyOTSFILWVBGXIOC-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.93
Rot. Bonds5

About [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate

[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate (PubChem CID 108899741) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate
PubChem CID108899741
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate
SMILESCc1ccccc1CCNC(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C17H17N3OS/c1-13-4-2-3-5-14(13)10-11-19-17(21)20-15-6-8-16(9-7-15)22-12-18/h2-9H,10-11H2,1H3,(H2,19,20,21)
InChIKeyOTSFILWVBGXIOC-UHFFFAOYSA-N
XLogP3.93
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.93
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

1-(4-anilinophenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108899723
methyl 4-[2-(2-methylphenyl)ethylcarbamoylamino]benzoate
CID 108899743
1-[2-(2-methylphenyl)ethyl]-3-(4-phenoxyphenyl)urea
CID 108899665
1-(2-bromophenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52590743
1-(3-methoxyphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 42029830
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate
CID 108914758
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-(3-hydroxypropyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 38155486
N-[4-[(2-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108897103
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate (CID 108899741) is [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate is Cc1ccccc1CCNC(=O)Nc1ccc(SC#N)cc1.
What is the InChIKey of [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate?
The InChIKey is OTSFILWVBGXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-4-2-3-5-14(13)10-11-19-17(21)20-15-6-8-16(9-7-15)22-12-18/h2-9H,10-11H2,1H3,(H2,19,20,21).
What are the key properties of [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate?
[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate has a molecular weight of 311.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108899741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).