1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C18H20F3N3S — CID 3543465

IUPAC1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)N(C(=S)Nc1cccc(C(F)(F)F)c1)C(C)c1ccccn1
InChIInChI=1S/C18H20F3N3S/c1-12(2)24(13(3)16-9-4-5-10-22-16)17(25)23-15-8-6-7-14(11-15)18(19,20)21/h4-13H,1-3H3,(H,23,25)
InChIKeyDIAYXYPFDNSHBY-UHFFFAOYSA-N
MW367.44 g/mol
LogP5.27
Rot. Bonds4

About 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 3543465) has the molecular formula C18H20F3N3S and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID3543465
Molecular FormulaC18H20F3N3S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)N(C(=S)Nc1cccc(C(F)(F)F)c1)C(C)c1ccccn1
InChIInChI=1S/C18H20F3N3S/c1-12(2)24(13(3)16-9-4-5-10-22-16)17(25)23-15-8-6-7-14(11-15)18(19,20)21/h4-13H,1-3H3,(H,23,25)
InChIKeyDIAYXYPFDNSHBY-UHFFFAOYSA-N
XLogP5.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 3543465) is 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is CC(C)N(C(=S)Nc1cccc(C(F)(F)F)c1)C(C)c1ccccn1.
What is the InChIKey of 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DIAYXYPFDNSHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3S/c1-12(2)24(13(3)16-9-4-5-10-22-16)17(25)23-15-8-6-7-14(11-15)18(19,20)21/h4-13H,1-3H3,(H,23,25).
What are the key properties of 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 367.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-(1-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3543465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).