1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea

C12H12ClF2N3OS — CID 89208969

IUPAC1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea
SMILESO=C(NCc1cc(F)cc(F)c1)NC1=NC(CCl)CS1
InChIInChI=1S/C12H12ClF2N3OS/c13-4-10-6-20-12(17-10)18-11(19)16-5-7-1-8(14)3-9(15)2-7/h1-3,10H,4-6H2,(H2,16,17,18,19)
InChIKeyFGTCTEVKJRBVGJ-UHFFFAOYSA-N
MW319.76 g/mol
LogP2.47
Rot. Bonds3

About 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea

1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea (PubChem CID 89208969) has the molecular formula C12H12ClF2N3OS and a molecular weight of 319.76 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea
PubChem CID89208969
Molecular FormulaC12H12ClF2N3OS
Molecular Weight319.76 g/mol
Exact Mass319.04
IUPAC Name1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea
SMILESO=C(NCc1cc(F)cc(F)c1)NC1=NC(CCl)CS1
InChIInChI=1S/C12H12ClF2N3OS/c13-4-10-6-20-12(17-10)18-11(19)16-5-7-1-8(14)3-9(15)2-7/h1-3,10H,4-6H2,(H2,16,17,18,19)
InChIKeyFGTCTEVKJRBVGJ-UHFFFAOYSA-N
XLogP2.47
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea?
The IUPAC name of 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea (CID 89208969) is 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea is O=C(NCc1cc(F)cc(F)c1)NC1=NC(CCl)CS1.
What is the InChIKey of 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea?
The InChIKey is FGTCTEVKJRBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3OS/c13-4-10-6-20-12(17-10)18-11(19)16-5-7-1-8(14)3-9(15)2-7/h1-3,10H,4-6H2,(H2,16,17,18,19).
What are the key properties of 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea?
1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea has a molecular weight of 319.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea is sourced from PubChem (CID 89208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).