1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea

C18H18F3N3O2S — CID 146092496

IUPAC1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)N[C@@H]2CCO[C@@H](c3ccccn3)C2)cc1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)26-14-6-4-12(5-7-14)23-17(27)24-13-8-10-25-16(11-13)15-3-1-2-9-22-15/h1-7,9,13,16H,8,10-11H2,(H2,23,24,27)/t13-,16-/m1/s1
InChIKeyNOUSIWLBRQBKLW-CZUORRHYSA-N
MW397.42 g/mol
LogP4.19
Rot. Bonds4

About 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea

1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 146092496) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID146092496
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)N[C@@H]2CCO[C@@H](c3ccccn3)C2)cc1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)26-14-6-4-12(5-7-14)23-17(27)24-13-8-10-25-16(11-13)15-3-1-2-9-22-15/h1-7,9,13,16H,8,10-11H2,(H2,23,24,27)/t13-,16-/m1/s1
InChIKeyNOUSIWLBRQBKLW-CZUORRHYSA-N
XLogP4.19
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pyridin-2-ylpiperidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 68873568
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
2-(cyclohexylamino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632911
1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea
CID 113219617
5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
CID 122016696
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412
1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 139210751
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 146092496) is 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea is FC(F)(F)Oc1ccc(NC(=S)N[C@@H]2CCO[C@@H](c3ccccn3)C2)cc1.
What is the InChIKey of 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is NOUSIWLBRQBKLW-CZUORRHYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)26-14-6-4-12(5-7-14)23-17(27)24-13-8-10-25-16(11-13)15-3-1-2-9-22-15/h1-7,9,13,16H,8,10-11H2,(H2,23,24,27)/t13-,16-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 397.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-pyridin-2-yloxan-4-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 146092496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).