1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane

C19H30F3N3O2S — CID 145475089

IUPAC1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
SMILESCC.CC(C)(C)SN1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H24F3N3O2S.C2H6/c1-16(2,3)26-23-10-8-13(9-11-23)22-15(24)21-12-4-6-14(7-5-12)25-17(18,19)20;1-2/h4-7,13H,8-11H2,1-3H3,(H2,21,22,24);1-2H3
InChIKeyPIDHMYOKVRGNOL-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.64
Rot. Bonds4

About 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane

1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane (PubChem CID 145475089) has the molecular formula C19H30F3N3O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane.

Molecular Properties

Compound Name1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
PubChem CID145475089
Molecular FormulaC19H30F3N3O2S
Molecular Weight421.53 g/mol
Exact Mass421.20
IUPAC Name1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
SMILESCC.CC(C)(C)SN1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H24F3N3O2S.C2H6/c1-16(2,3)26-23-10-8-13(9-11-23)22-15(24)21-12-4-6-14(7-5-12)25-17(18,19)20;1-2/h4-7,13H,8-11H2,1-3H3,(H2,21,22,24);1-2H3
InChIKeyPIDHMYOKVRGNOL-UHFFFAOYSA-N
XLogP5.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-hydroxypropylsulfanyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475075
1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 89143382
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-[4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409098
1-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118395974
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102
tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 178000564
1-cyclopentyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 110774513
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
1-(1-tert-butylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 68609241

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane?
The IUPAC name of 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane (CID 145475089) is 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane.
What is the SMILES notation for 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane?
The canonical SMILES for 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane is CC.CC(C)(C)SN1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane?
The InChIKey is PIDHMYOKVRGNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S.C2H6/c1-16(2,3)26-23-10-8-13(9-11-23)22-15(24)21-12-4-6-14(7-5-12)25-17(18,19)20;1-2/h4-7,13H,8-11H2,1-3H3,(H2,21,22,24);1-2H3.
What are the key properties of 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane?
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane has a molecular weight of 421.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane is sourced from PubChem (CID 145475089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).