3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea

C14H17ClFN3OS — CID 7072990

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea
SMILESCC(C)N(C(=O)Nc1ccc(F)c(Cl)c1)C1=NC[C@H](C)S1
InChIInChI=1S/C14H17ClFN3OS/c1-8(2)19(14-17-7-9(3)21-14)13(20)18-10-4-5-12(16)11(15)6-10/h4-6,8-9H,7H2,1-3H3,(H,18,20)/t9-/m0/s1
InChIKeyDDFPKRRURYYPNA-VIFPVBQESA-N
MW329.83 g/mol
LogP4.21
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea

3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea (PubChem CID 7072990) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea
PubChem CID7072990
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea
SMILESCC(C)N(C(=O)Nc1ccc(F)c(Cl)c1)C1=NC[C@H](C)S1
InChIInChI=1S/C14H17ClFN3OS/c1-8(2)19(14-17-7-9(3)21-14)13(20)18-10-4-5-12(16)11(15)6-10/h4-6,8-9H,7H2,1-3H3,(H,18,20)/t9-/m0/s1
InChIKeyDDFPKRRURYYPNA-VIFPVBQESA-N
XLogP4.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(1-phenylethyl)urea
CID 2729368
3-(3-chlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-[(1R)-1-phenylethyl]urea
CID 6977203
3-(3-chlorophenyl)-1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-[(1R)-1-phenylethyl]urea
CID 6977204
3-(4-chlorophenyl)-1-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]urea
CID 7039411
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 142449793
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
1-(4-chlorophenyl)-3-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]urea
CID 6932570
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
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2-(azepan-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 46630970
N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925189
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]urea
CID 156504310

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea (CID 7072990) is 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea is CC(C)N(C(=O)Nc1ccc(F)c(Cl)c1)C1=NC[C@H](C)S1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea?
The InChIKey is DDFPKRRURYYPNA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c1-8(2)19(14-17-7-9(3)21-14)13(20)18-10-4-5-12(16)11(15)6-10/h4-6,8-9H,7H2,1-3H3,(H,18,20)/t9-/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea?
3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea has a molecular weight of 329.83 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-propan-2-ylurea is sourced from PubChem (CID 7072990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).