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

C23H30N6O2S — CID 100791437

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H30N6O2S/c1-16-6-2-3-11-29(16)21-13-20(28-9-4-5-10-28)25-22(26-21)27-23(32)24-14-17-7-8-18-19(12-17)31-15-30-18/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H2,24,25,26,27,32)/t16-/m0/s1
InChIKeyVMVQQEMPFYJOTO-INIZCTEOSA-N
MW454.60 g/mol
LogP3.67
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100791437) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100791437
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H30N6O2S/c1-16-6-2-3-11-29(16)21-13-20(28-9-4-5-10-28)25-22(26-21)27-23(32)24-14-17-7-8-18-19(12-17)31-15-30-18/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H2,24,25,26,27,32)/t16-/m0/s1
InChIKeyVMVQQEMPFYJOTO-INIZCTEOSA-N
XLogP3.67
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.67
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791778
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791536
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791439
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
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-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
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-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781132
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342
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-[(4-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047061

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100791437) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is VMVQQEMPFYJOTO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-16-6-2-3-11-29(16)21-13-20(28-9-4-5-10-28)25-22(26-21)27-23(32)24-14-17-7-8-18-19(12-17)31-15-30-18/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H2,24,25,26,27,32)/t16-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 454.60 g/mol, XLogP of 3.67, 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-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).