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

C12H11F2N3S2 — CID 3001093

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESFc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H11F2N3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)
InChIKeyBLZZAJBLYALRNA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.95
Rot. Bonds4

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

1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001093) has the molecular formula C12H11F2N3S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001093
Molecular FormulaC12H11F2N3S2
Molecular Weight299.37 g/mol
Exact Mass299.04
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESFc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H11F2N3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)
InChIKeyBLZZAJBLYALRNA-UHFFFAOYSA-N
XLogP2.95
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.95
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

2-Phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 562362
1-Benzyl-3-thiazol-2-yl-thiourea
CID 700723
3-Phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 567867
LY-73497
CID 3001082
Thiourea, N-(2-(2-chloro-6-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001094
Thiourea, N-(4-methyl-2-thiazolyl)-N'-(2-phenylethyl)-
CID 3001105
Thiourea, N-(2-phenylethyl)-N'-(4-(trifluoromethyl)-2-thiazolyl)-
CID 3001111
Thiourea, N-(2-(2-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001162
Thiourea, N-(2-(3-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001163
Thiourea, N-(2-(4-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001164
Thiourea, N-(2-(2-methylphenyl)ethyl)-N'-2-thiazolyl-
CID 3001167
Thiourea, N-(2-(2-azidophenyl)ethyl)-N'-2-thiazolyl-
CID 3001168

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001093) is 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is Fc1cccc(F)c1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is BLZZAJBLYALRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2,6-difluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 299.37 g/mol, XLogP of 2.95, 4 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-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).