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

C17H14F2IN3OS — CID 36689519

IUPAC1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(C1=NC[C@@H](CI)S1)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2IN3OS/c18-11-6-7-15(14(19)8-11)23(17-21-10-13(9-20)25-17)16(24)22-12-4-2-1-3-5-12/h1-8,13H,9-10H2,(H,22,24)/t13-/m1/s1
InChIKeyMYXWVAAOLVVCHA-CYBMUJFWSA-N
MW473.29 g/mol
LogP4.91
Rot. Bonds3

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

1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 36689519) has the molecular formula C17H14F2IN3OS and a molecular weight of 473.29 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID36689519
Molecular FormulaC17H14F2IN3OS
Molecular Weight473.29 g/mol
Exact Mass472.99
IUPAC Name1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(C1=NC[C@@H](CI)S1)c1ccc(F)cc1F
InChIInChI=1S/C17H14F2IN3OS/c18-11-6-7-15(14(19)8-11)23(17-21-10-13(9-20)25-17)16(24)22-12-4-2-1-3-5-12/h1-8,13H,9-10H2,(H,22,24)/t13-/m1/s1
InChIKeyMYXWVAAOLVVCHA-CYBMUJFWSA-N
XLogP4.91
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 54.91
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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Related Compounds

1-(2,4-difluorophenyl)-1-[5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-methylurea
CID 16764125
3-(4-fluorophenyl)-1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylurea
CID 42587045
1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-diphenylurea
CID 40577280
1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(3-methylphenyl)-3-phenylurea
CID 6923880
1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(3-methylphenyl)-3-phenylurea
CID 562427
1-(4-fluorophenyl)-1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 6976914
3-(2,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47152940
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 142449793
2-(4-fluorophenyl)selanyl-N-phenylacetamide
CID 132550337
6-N-(2,4-difluorophenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109100019
1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-bis[3-(trifluoromethyl)phenyl]urea
CID 3369494
1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-phenylurea
CID 51729222

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea (CID 36689519) is 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)N(C1=NC[C@@H](CI)S1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is MYXWVAAOLVVCHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14F2IN3OS/c18-11-6-7-15(14(19)8-11)23(17-21-10-13(9-20)25-17)16(24)22-12-4-2-1-3-5-12/h1-8,13H,9-10H2,(H,22,24)/t13-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
1-(2,4-difluorophenyl)-1-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 473.29 g/mol, XLogP of 4.91, 3 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-[(5S)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 36689519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).