1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100791920) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name	1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID	100791920
Molecular Formula	C21H24F3N5O2S
Molecular Weight	467.52 g/mol
Exact Mass	467.16
IUPAC Name	1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILES	C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1
InChI	InChI=1S/C21H24F3N5O2S/c1-13-3-2-6-29(12-13)18-10-17(21(22,23)24)26-19(27-18)28-20(32)25-11-14-4-5-15-16(9-14)31-8-7-30-15/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H2,25,26,27,28,32)/t13-/m1/s1
InChIKey	KQIYMGVYVKORHO-CYBMUJFWSA-N
XLogP	3.99
TPSA	71.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100791920) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The InChIKey is KQIYMGVYVKORHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-13-3-2-6-29(12-13)18-10-17(21(22,23)24)26-19(27-18)28-20(32)25-11-14-4-5-15-16(9-14)31-8-7-30-15/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H2,25,26,27,28,32)/t13-/m1/s1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 467.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).