1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea

C12H11F3N4S — CID 19703302

IUPAC1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ncc[nH]2)c(F)c1F
InChIInChI=1S/C12H11F3N4S/c13-8-2-1-7(9(14)10(8)15)3-4-18-12(20)19-11-16-5-6-17-11/h1-2,5-6H,3-4H2,(H3,16,17,18,19,20)
InChIKeyGORXXFDCNRAUTC-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.36
Rot. Bonds4

About 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea

1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea (PubChem CID 19703302) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
PubChem CID19703302
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ncc[nH]2)c(F)c1F
InChIInChI=1S/C12H11F3N4S/c13-8-2-1-7(9(14)10(8)15)3-4-18-12(20)19-11-16-5-6-17-11/h1-2,5-6H,3-4H2,(H3,16,17,18,19,20)
InChIKeyGORXXFDCNRAUTC-UHFFFAOYSA-N
XLogP2.36
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea (CID 19703302) is 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea is Fc1ccc(CCNC(=S)Nc2ncc[nH]2)c(F)c1F.
What is the InChIKey of 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The InChIKey is GORXXFDCNRAUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c13-8-2-1-7(9(14)10(8)15)3-4-18-12(20)19-11-16-5-6-17-11/h1-2,5-6H,3-4H2,(H3,16,17,18,19,20).
What are the key properties of 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea has a molecular weight of 300.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea is sourced from PubChem (CID 19703302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).