1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea

C17H18F3N3OS — CID 126781318

IUPAC1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea
SMILESO=C(Nc1ccc(CCC(F)(F)F)cc1)NC(c1nccs1)C1CC1
InChIInChI=1S/C17H18F3N3OS/c18-17(19,20)8-7-11-1-5-13(6-2-11)22-16(24)23-14(12-3-4-12)15-21-9-10-25-15/h1-2,5-6,9-10,12,14H,3-4,7-8H2,(H2,22,23,24)
InChIKeySDOJVHQALSLNND-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.91
Rot. Bonds6

About 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea

1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea (PubChem CID 126781318) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea.

Molecular Properties

Compound Name1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea
PubChem CID126781318
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea
SMILESO=C(Nc1ccc(CCC(F)(F)F)cc1)NC(c1nccs1)C1CC1
InChIInChI=1S/C17H18F3N3OS/c18-17(19,20)8-7-11-1-5-13(6-2-11)22-16(24)23-14(12-3-4-12)15-21-9-10-25-15/h1-2,5-6,9-10,12,14H,3-4,7-8H2,(H2,22,23,24)
InChIKeySDOJVHQALSLNND-UHFFFAOYSA-N
XLogP4.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 96520241
1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[2-(ethoxymethyl)phenyl]urea
CID 71992541
1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111506905
N-[2-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]carbamoylamino]ethyl]cyclopentanecarboxamide
CID 97219025
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 100895196
N-[3-[[cyclopropyl(1,3-thiazol-2-yl)methyl]carbamoylamino]propyl]cyclobutanecarboxamide
CID 71978867
N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-hydroxy-2-phenylacetamide
CID 111540388
1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(2R)-1-(3-fluorophenoxy)propan-2-yl]urea
CID 97218961
1-cyclopropyl-3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-(2-hydroxyethyl)urea
CID 71925622
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95907898
1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 71985733
(1R,2S,4S)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98187618

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea?
The IUPAC name of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea (CID 126781318) is 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea.
What is the SMILES notation for 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea?
The canonical SMILES for 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea is O=C(Nc1ccc(CCC(F)(F)F)cc1)NC(c1nccs1)C1CC1.
What is the InChIKey of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea?
The InChIKey is SDOJVHQALSLNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c18-17(19,20)8-7-11-1-5-13(6-2-11)22-16(24)23-14(12-3-4-12)15-21-9-10-25-15/h1-2,5-6,9-10,12,14H,3-4,7-8H2,(H2,22,23,24).
What are the key properties of 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea?
1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea has a molecular weight of 369.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[4-(3,3,3-trifluoropropyl)phenyl]urea is sourced from PubChem (CID 126781318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).