2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide

C13H15N3OS — CID 80581181

IUPAC2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCn1ccn(Cc2ccccc2C(N)=S)c1=O
InChIInChI=1S/C13H15N3OS/c1-2-15-7-8-16(13(15)17)9-10-5-3-4-6-11(10)12(14)18/h3-8H,2,9H2,1H3,(H2,14,18)
InChIKeyDHRLYYZSMKZILX-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.35
Rot. Bonds4

About 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide

2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 80581181) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID80581181
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCn1ccn(Cc2ccccc2C(N)=S)c1=O
InChIInChI=1S/C13H15N3OS/c1-2-15-7-8-16(13(15)17)9-10-5-3-4-6-11(10)12(14)18/h3-8H,2,9H2,1H3,(H2,14,18)
InChIKeyDHRLYYZSMKZILX-UHFFFAOYSA-N
XLogP1.35
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide
CID 43120914
1-[(2-chlorophenyl)methyl]-3-ethylimidazol-2-one
CID 116624300
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 79181265
1-[(2-amino-3-pyridinyl)methyl]-3-ethylimidazol-2-one
CID 80583349
5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80580878
2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzohydrazide
CID 80582908
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511863

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide (CID 80581181) is 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide is CCn1ccn(Cc2ccccc2C(N)=S)c1=O.
What is the InChIKey of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is DHRLYYZSMKZILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-15-7-8-16(13(15)17)9-10-5-3-4-6-11(10)12(14)18/h3-8H,2,9H2,1H3,(H2,14,18).
What are the key properties of 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 261.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 80581181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).