1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

C15H14ClF4N3OS2 — CID 3001161

IUPAC1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ncc(C(F)(F)F)s2)c1Cl
InChIInChI=1S/C15H14ClF4N3OS2/c1-2-24-10-4-3-9(17)8(12(10)16)5-6-21-13(25)23-14-22-7-11(26-14)15(18,19)20/h3-4,7H,2,5-6H2,1H3,(H2,21,22,23,25)
InChIKeyMFJMKWIDCDUHBK-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.88
Rot. Bonds6

About 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (PubChem CID 3001161) has the molecular formula C15H14ClF4N3OS2 and a molecular weight of 427.88 g/mol. Its IUPAC name is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
PubChem CID3001161
Molecular FormulaC15H14ClF4N3OS2
Molecular Weight427.88 g/mol
Exact Mass427.02
IUPAC Name1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2ncc(C(F)(F)F)s2)c1Cl
InChIInChI=1S/C15H14ClF4N3OS2/c1-2-24-10-4-3-9(17)8(12(10)16)5-6-21-13(25)23-14-22-7-11(26-14)15(18,19)20/h3-4,7H,2,5-6H2,1H3,(H2,21,22,23,25)
InChIKeyMFJMKWIDCDUHBK-UHFFFAOYSA-N
XLogP4.88
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (CID 3001161) is 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is CCOc1ccc(F)c(CCNC(=S)Nc2ncc(C(F)(F)F)s2)c1Cl.
What is the InChIKey of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is MFJMKWIDCDUHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF4N3OS2/c1-2-24-10-4-3-9(17)8(12(10)16)5-6-21-13(25)23-14-22-7-11(26-14)15(18,19)20/h3-4,7H,2,5-6H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 427.88 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-[5-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 3001161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).