[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

C14H17N3O3S — CID 108505304

IUPAC[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCOCCCNC(=O)C(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C14H17N3O3S/c1-2-20-9-3-8-16-13(18)14(19)17-11-4-6-12(7-5-11)21-10-15/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyVQDHAVWWQYIPBW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.74
Rot. Bonds7

About [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108505304) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108505304
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCCOCCCNC(=O)C(=O)Nc1ccc(SC#N)cc1
InChIInChI=1S/C14H17N3O3S/c1-2-20-9-3-8-16-13(18)14(19)17-11-4-6-12(7-5-11)21-10-15/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyVQDHAVWWQYIPBW-UHFFFAOYSA-N
XLogP1.74
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethoxyphenyl)-N-(3-ethoxypropyl)oxamide
CID 2205364
N'-(4-butoxyphenyl)-N-(3-ethoxypropyl)oxamide
CID 126262180
[4-[[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527792
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508936
N'-(2,6-difluorophenyl)-N-(3-ethoxypropyl)oxamide
CID 47225872
1-(4-aminophenyl)-3-(3-ethoxypropyl)urea
CID 43469047
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
N'-(2-bromophenyl)-N-(3-ethoxypropyl)oxamide
CID 4614833
N-[4-(3-ethoxypropylamino)phenyl]acetamide
CID 65176145
N'-(4-bromophenyl)-N-(3-methoxypropyl)oxamide
CID 3114000
N'-benzyl-N-(3-ethoxypropyl)oxamide
CID 21369938

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108505304) is [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is CCOCCCNC(=O)C(=O)Nc1ccc(SC#N)cc1.
What is the InChIKey of [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is VQDHAVWWQYIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-20-9-3-8-16-13(18)14(19)17-11-4-6-12(7-5-11)21-10-15/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H,17,19).
What are the key properties of [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 307.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-ethoxypropylamino)-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108505304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).