1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea

C12H13FN4S — CID 19703276

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
SMILESFc1cccc(CCNC(=S)Nc2ncc[nH]2)c1
InChIInChI=1S/C12H13FN4S/c13-10-3-1-2-9(8-10)4-5-16-12(18)17-11-14-6-7-15-11/h1-3,6-8H,4-5H2,(H3,14,15,16,17,18)
InChIKeyZNJKFUPBMVPIFH-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.08
Rot. Bonds4

About 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea

1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea (PubChem CID 19703276) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
PubChem CID19703276
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
SMILESFc1cccc(CCNC(=S)Nc2ncc[nH]2)c1
InChIInChI=1S/C12H13FN4S/c13-10-3-1-2-9(8-10)4-5-16-12(18)17-11-14-6-7-15-11/h1-3,6-8H,4-5H2,(H3,14,15,16,17,18)
InChIKeyZNJKFUPBMVPIFH-UHFFFAOYSA-N
XLogP2.08
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea (CID 19703276) is 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea is Fc1cccc(CCNC(=S)Nc2ncc[nH]2)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
The InChIKey is ZNJKFUPBMVPIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c13-10-3-1-2-9(8-10)4-5-16-12(18)17-11-14-6-7-15-11/h1-3,6-8H,4-5H2,(H3,14,15,16,17,18).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea?
1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea has a molecular weight of 264.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea is sourced from PubChem (CID 19703276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).