1-(2-imidazol-1-ylethyl)-3-phenylthiourea

C12H14N4S — CID 115570770

IUPAC1-(2-imidazol-1-ylethyl)-3-phenylthiourea
SMILESS=C(NCCn1ccnc1)Nc1ccccc1
InChIInChI=1S/C12H14N4S/c17-12(15-11-4-2-1-3-5-11)14-7-9-16-8-6-13-10-16/h1-6,8,10H,7,9H2,(H2,14,15,17)
InChIKeyXYIYEAHCROQYIR-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.87
Rot. Bonds4

About 1-(2-imidazol-1-ylethyl)-3-phenylthiourea

1-(2-imidazol-1-ylethyl)-3-phenylthiourea (PubChem CID 115570770) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-3-phenylthiourea
PubChem CID115570770
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-(2-imidazol-1-ylethyl)-3-phenylthiourea
SMILESS=C(NCCn1ccnc1)Nc1ccccc1
InChIInChI=1S/C12H14N4S/c17-12(15-11-4-2-1-3-5-11)14-7-9-16-8-6-13-10-16/h1-6,8,10H,7,9H2,(H2,14,15,17)
InChIKeyXYIYEAHCROQYIR-UHFFFAOYSA-N
XLogP1.87
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.87
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-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-imidazol-1-yl-3-phenylthiourea
CID 174434662
N-(2-imidazol-1-ylethyl)-3-oxo-3-phenylpropanamide
CID 110473171
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 100665297
1-[4-(1-hydroxyethyl)phenyl]-3-(2-imidazol-1-ylethyl)urea
CID 61461408

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-3-phenylthiourea?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-3-phenylthiourea (CID 115570770) is 1-(2-imidazol-1-ylethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-3-phenylthiourea is S=C(NCCn1ccnc1)Nc1ccccc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-3-phenylthiourea?
The InChIKey is XYIYEAHCROQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c17-12(15-11-4-2-1-3-5-11)14-7-9-16-8-6-13-10-16/h1-6,8,10H,7,9H2,(H2,14,15,17).
What are the key properties of 1-(2-imidazol-1-ylethyl)-3-phenylthiourea?
1-(2-imidazol-1-ylethyl)-3-phenylthiourea has a molecular weight of 246.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-3-phenylthiourea is sourced from PubChem (CID 115570770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).