1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

C14H16N4OS — CID 2027364

IUPAC1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N4OS/c1-10(19)11-2-4-12(5-3-11)18-14(20)16-7-6-13-8-15-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,15,17)(H2,16,18,20)
InChIKeyFDBJGBPUFSTSBR-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.14
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (PubChem CID 2027364) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
PubChem CID2027364
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N4OS/c1-10(19)11-2-4-12(5-3-11)18-14(20)16-7-6-13-8-15-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,15,17)(H2,16,18,20)
InChIKeyFDBJGBPUFSTSBR-UHFFFAOYSA-N
XLogP2.14
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
CID 4874785
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-[2-(1H-imidazol-5-yl)ethyl]-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 65231540
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
CID 163329394
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
4-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 56914204
N-[2-(1H-imidazol-5-yl)ethyl]-2-pyridin-4-ylacetamide
CID 65232429
1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 40857563
2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 65231137

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (CID 2027364) is 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is CC(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The InChIKey is FDBJGBPUFSTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10(19)11-2-4-12(5-3-11)18-14(20)16-7-6-13-8-15-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,15,17)(H2,16,18,20).
What are the key properties of 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea has a molecular weight of 288.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is sourced from PubChem (CID 2027364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).