3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea

C16H17F3N4O2S — CID 58712406

IUPAC3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1c(Nc2cc(C3CC3)cc(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C16H17F3N4O2S/c1-23(2)15(25)21-12-13(24)22-26-14(12)20-11-6-9(8-3-4-8)5-10(7-11)16(17,18)19/h5-8,20H,3-4H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyPIIQVRPKSUSMJF-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.17
Rot. Bonds4

About 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea

3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea (PubChem CID 58712406) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
PubChem CID58712406
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1c(Nc2cc(C3CC3)cc(C(F)(F)F)c2)s[nH]c1=O
InChIInChI=1S/C16H17F3N4O2S/c1-23(2)15(25)21-12-13(24)22-26-14(12)20-11-6-9(8-3-4-8)5-10(7-11)16(17,18)19/h5-8,20H,3-4H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyPIIQVRPKSUSMJF-UHFFFAOYSA-N
XLogP4.17
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide
CID 58712262
3-cyclopropyl-N-methyl-5-(trifluoromethyl)aniline
CID 123932964
1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
CID 58712575
N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
CID 11603558
3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
CID 132527776
3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
CID 139933599
1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439120
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257
N,N-dimethyl-3-piperidin-4-yl-5-(trifluoromethyl)aniline
CID 171391044
3-oxo-5-[4-(4-propylcyclohexyl)anilino]-1,2-thiazole-4-carbonitrile
CID 16727906
N-(4-cyclopropyl-2,6-dimethylphenyl)-2,2,2-trifluoroacetamide
CID 57423586
1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 175383711

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea (CID 58712406) is 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1c(Nc2cc(C3CC3)cc(C(F)(F)F)c2)s[nH]c1=O.
What is the InChIKey of 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
The InChIKey is PIIQVRPKSUSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-23(2)15(25)21-12-13(24)22-26-14(12)20-11-6-9(8-3-4-8)5-10(7-11)16(17,18)19/h5-8,20H,3-4H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea has a molecular weight of 386.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 58712406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).