1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C20H14N4OS — CID 169223202

IUPAC1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3C#N)cc2)cs1
InChIInChI=1S/C20H14N4OS/c1-2-19-23-18(13-26-19)24-20(25)22-12-14-7-9-15(10-8-14)17-6-4-3-5-16(17)11-21/h1,3-10,13H,12H2,(H2,22,24,25)
InChIKeyGDHMSUYPTBSLMN-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.98
Rot. Bonds4

About 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223202) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223202
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3C#N)cc2)cs1
InChIInChI=1S/C20H14N4OS/c1-2-19-23-18(13-26-19)24-20(25)22-12-14-7-9-15(10-8-14)17-6-4-3-5-16(17)11-21/h1,3-10,13H,12H2,(H2,22,24,25)
InChIKeyGDHMSUYPTBSLMN-UHFFFAOYSA-N
XLogP3.98
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
CID 167101317
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408
[2-[4-[2-(1-Cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101677
[2-[4-(2-Cyanophenyl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101683
1-[[4-(1,1-Dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101710
1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101742
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea
CID 167101743
1-[[1-(2-Cyanophenyl)piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101744
4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101786
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]cyclohexyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101794
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101795

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223202) is 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3C#N)cc2)cs1.
What is the InChIKey of 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is GDHMSUYPTBSLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-2-19-23-18(13-26-19)24-20(25)22-12-14-7-9-15(10-8-14)17-6-4-3-5-16(17)11-21/h1,3-10,13H,12H2,(H2,22,24,25).
What are the key properties of 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 358.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyanophenyl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).