1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea

C14H15F2N3S2 — CID 3001120

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea
SMILESCCc1csc(NC(=S)NCCc2c(F)cccc2F)n1
InChIInChI=1S/C14H15F2N3S2/c1-2-9-8-21-14(18-9)19-13(20)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,8H,2,6-7H2,1H3,(H2,17,18,19,20)
InChIKeyJOHAYHVXYQNTLV-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.51
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea

1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea (PubChem CID 3001120) has the molecular formula C14H15F2N3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea
PubChem CID3001120
Molecular FormulaC14H15F2N3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea
SMILESCCc1csc(NC(=S)NCCc2c(F)cccc2F)n1
InChIInChI=1S/C14H15F2N3S2/c1-2-9-8-21-14(18-9)19-13(20)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,8H,2,6-7H2,1H3,(H2,17,18,19,20)
InChIKeyJOHAYHVXYQNTLV-UHFFFAOYSA-N
XLogP3.51
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea (CID 3001120) is 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea is CCc1csc(NC(=S)NCCc2c(F)cccc2F)n1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is JOHAYHVXYQNTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3S2/c1-2-9-8-21-14(18-9)19-13(20)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,8H,2,6-7H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea?
1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 327.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).