1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea

C12H12ClN3OS — CID 108906672

IUPAC1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESO=C(N/C=C/c1cccc(Cl)c1)NC1=NCCS1
InChIInChI=1S/C12H12ClN3OS/c13-10-3-1-2-9(8-10)4-5-14-11(17)16-12-15-6-7-18-12/h1-5,8H,6-7H2,(H2,14,15,16,17)/b5-4+
InChIKeyDWGFVEKPSAMBRL-SNAWJCMRSA-N
MW281.77 g/mol
LogP2.71
Rot. Bonds2

About 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea

1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea (PubChem CID 108906672) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
PubChem CID108906672
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESO=C(N/C=C/c1cccc(Cl)c1)NC1=NCCS1
InChIInChI=1S/C12H12ClN3OS/c13-10-3-1-2-9(8-10)4-5-14-11(17)16-12-15-6-7-18-12/h1-5,8H,6-7H2,(H2,14,15,16,17)/b5-4+
InChIKeyDWGFVEKPSAMBRL-SNAWJCMRSA-N
XLogP2.71
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea (CID 108906672) is 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea is O=C(N/C=C/c1cccc(Cl)c1)NC1=NCCS1.
What is the InChIKey of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The InChIKey is DWGFVEKPSAMBRL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c13-10-3-1-2-9(8-10)4-5-14-11(17)16-12-15-6-7-18-12/h1-5,8H,6-7H2,(H2,14,15,16,17)/b5-4+.
What are the key properties of 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea?
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea has a molecular weight of 281.77 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4,5-dihydro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 108906672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).