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

C12H11ClFN3S2 — CID 3001094

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESFc1cccc(Cl)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H11ClFN3S2/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)
InChIKeyDLYWQFUMFDBURV-UHFFFAOYSA-N
MW315.83 g/mol
LogP3.46
Rot. Bonds4

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

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001094) has the molecular formula C12H11ClFN3S2 and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001094
Molecular FormulaC12H11ClFN3S2
Molecular Weight315.83 g/mol
Exact Mass315.01
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESFc1cccc(Cl)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H11ClFN3S2/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)
InChIKeyDLYWQFUMFDBURV-UHFFFAOYSA-N
XLogP3.46
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 53.46
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-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001094) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is Fc1cccc(Cl)c1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is DLYWQFUMFDBURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3S2/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-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 315.83 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).