1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

C15H15N3O2S — CID 111440911

IUPAC1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESN#Cc1cccc(CNC(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C15H15N3O2S/c16-7-11-2-1-3-12(6-11)8-17-15(20)18-9-14(19)13-4-5-21-10-13/h1-6,10,14,19H,8-9H2,(H2,17,18,20)
InChIKeyFVGSEVZEVXEXLD-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.15
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (PubChem CID 111440911) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
PubChem CID111440911
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESN#Cc1cccc(CNC(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C15H15N3O2S/c16-7-11-2-1-3-12(6-11)8-17-15(20)18-9-14(19)13-4-5-21-10-13/h1-6,10,14,19H,8-9H2,(H2,17,18,20)
InChIKeyFVGSEVZEVXEXLD-UHFFFAOYSA-N
XLogP2.15
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyanophenoxy)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 111441293
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea
CID 111440898
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 96520093
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111440837
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
1-(3-ethylphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111442955
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (CID 111440911) is 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is N#Cc1cccc(CNC(=O)NCC(O)c2ccsc2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The InChIKey is FVGSEVZEVXEXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-7-11-2-1-3-12(6-11)8-17-15(20)18-9-14(19)13-4-5-21-10-13/h1-6,10,14,19H,8-9H2,(H2,17,18,20).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea has a molecular weight of 301.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 111440911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).