1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C22H30N6OS — CID 133197065

IUPAC1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3)n2)C1
InChIInChI=1S/C22H30N6OS/c1-17-6-5-9-28(16-17)20-14-19(27-10-12-29-13-11-27)24-21(25-20)26-22(30)23-15-18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15-16H2,1H3,(H2,23,24,25,26,30)
InChIKeyAQTMOOSTPHYWMH-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.04
Rot. Bonds5

About 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 133197065) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID133197065
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3)n2)C1
InChIInChI=1S/C22H30N6OS/c1-17-6-5-9-28(16-17)20-14-19(27-10-12-29-13-11-27)24-21(25-20)26-22(30)23-15-18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15-16H2,1H3,(H2,23,24,25,26,30)
InChIKeyAQTMOOSTPHYWMH-UHFFFAOYSA-N
XLogP3.04
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197210
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785499
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 133197486
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785502
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100780825
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133197074
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779455
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 133197065) is 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3)n2)C1.
What is the InChIKey of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is AQTMOOSTPHYWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-17-6-5-9-28(16-17)20-14-19(27-10-12-29-13-11-27)24-21(25-20)26-22(30)23-15-18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15-16H2,1H3,(H2,23,24,25,26,30).
What are the key properties of 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 426.59 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 133197065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).