1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea

C12H12F2IN3OS — CID 16764125

IUPAC1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea
SMILESCNC(=O)N(C1=NCC(CI)S1)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2IN3OS/c1-16-11(19)18(12-17-6-8(5-15)20-12)10-3-2-7(13)4-9(10)14/h2-4,8H,5-6H2,1H3,(H,16,19)
InChIKeyPRCNUKHIXVMKJX-UHFFFAOYSA-N
MW411.22 g/mol
LogP3.02
Rot. Bonds2

About 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea

1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea (PubChem CID 16764125) has the molecular formula C12H12F2IN3OS and a molecular weight of 411.22 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea
PubChem CID16764125
Molecular FormulaC12H12F2IN3OS
Molecular Weight411.22 g/mol
Exact Mass410.97
IUPAC Name1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea
SMILESCNC(=O)N(C1=NCC(CI)S1)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2IN3OS/c1-16-11(19)18(12-17-6-8(5-15)20-12)10-3-2-7(13)4-9(10)14/h2-4,8H,5-6H2,1H3,(H,16,19)
InChIKeyPRCNUKHIXVMKJX-UHFFFAOYSA-N
XLogP3.02
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea?
The IUPAC name of 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea (CID 16764125) is 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea?
The canonical SMILES for 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea is CNC(=O)N(C1=NCC(CI)S1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea?
The InChIKey is PRCNUKHIXVMKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2IN3OS/c1-16-11(19)18(12-17-6-8(5-15)20-12)10-3-2-7(13)4-9(10)14/h2-4,8H,5-6H2,1H3,(H,16,19).
What are the key properties of 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea?
1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea has a molecular weight of 411.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea is sourced from PubChem (CID 16764125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).