1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100791783) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name	1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID	100791783
Molecular Formula	C25H34N6O3S
Molecular Weight	498.65 g/mol
Exact Mass	498.24
IUPAC Name	1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILES	C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1
InChI	InChI=1S/C25H34N6O3S/c1-17-11-18(2)16-31(15-17)23-13-22(30-5-7-32-8-6-30)27-24(28-23)29-25(35)26-14-19-3-4-20-21(12-19)34-10-9-33-20/h3-4,12-13,17-18H,5-11,14-16H2,1-2H3,(H2,26,27,28,29,35)/t17-,18-/m0/s1
InChIKey	MLOHFSMVAUPEBD-ROUUACIJSA-N
XLogP	3.05
TPSA	84.01 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100791783) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The InChIKey is MLOHFSMVAUPEBD-ROUUACIJSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-17-11-18(2)16-31(15-17)23-13-22(30-5-7-32-8-6-30)27-24(28-23)29-25(35)26-14-19-3-4-20-21(12-19)34-10-9-33-20/h3-4,12-13,17-18H,5-11,14-16H2,1-2H3,(H2,26,27,28,29,35)/t17-,18-/m0/s1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 498.65 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).