1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea

C16H15N3OS — CID 23904984

IUPAC1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H15N3OS/c1-2-20-15-9-7-14(8-10-15)19-16(21)18-13-5-3-12(11-17)4-6-13/h3-10H,2H2,1H3,(H2,18,19,21)
InChIKeyVOBOLOXVOYUXNM-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea

1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea (PubChem CID 23904984) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
PubChem CID23904984
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H15N3OS/c1-2-20-15-9-7-14(8-10-15)19-16(21)18-13-5-3-12(11-17)4-6-13/h3-10H,2H2,1H3,(H2,18,19,21)
InChIKeyVOBOLOXVOYUXNM-UHFFFAOYSA-N
XLogP3.77
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
3-(4-cyanoanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039917
1,3-bis(4-ethoxyphenyl)thiourea;dibutylalumane
CID 172999227
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
CID 173307637
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea (CID 23904984) is 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is VOBOLOXVOYUXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-20-15-9-7-14(8-10-15)19-16(21)18-13-5-3-12(11-17)4-6-13/h3-10H,2H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea?
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 297.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 23904984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).