1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

C24H32N6O2S — CID 100791439

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C24H32N6O2S/c1-16-9-17(2)14-30(13-16)22-11-21(29-7-3-4-8-29)26-23(27-22)28-24(33)25-12-18-5-6-19-20(10-18)32-15-31-19/h5-6,10-11,16-17H,3-4,7-9,12-15H2,1-2H3,(H2,25,26,27,28,33)/t16-,17-/m1/s1
InChIKeyQXOCAEJTXJJWDR-IAGOWNOFSA-N
MW468.63 g/mol
LogP3.77
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100791439) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100791439
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C24H32N6O2S/c1-16-9-17(2)14-30(13-16)22-11-21(29-7-3-4-8-29)26-23(27-22)28-24(33)25-12-18-5-6-19-20(10-18)32-15-31-19/h5-6,10-11,16-17H,3-4,7-9,12-15H2,1-2H3,(H2,25,26,27,28,33)/t16-,17-/m1/s1
InChIKeyQXOCAEJTXJJWDR-IAGOWNOFSA-N
XLogP3.77
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791563
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791855
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791492
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791536
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
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791723
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791437
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100791439) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is QXOCAEJTXJJWDR-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-16-9-17(2)14-30(13-16)22-11-21(29-7-3-4-8-29)26-23(27-22)28-24(33)25-12-18-5-6-19-20(10-18)32-15-31-19/h5-6,10-11,16-17H,3-4,7-9,12-15H2,1-2H3,(H2,25,26,27,28,33)/t16-,17-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 468.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).