1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C21H36N6OS — CID 100777262

IUPAC1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C21H36N6OS/c1-16-8-12-26(13-9-16)18-15-19(27-11-5-4-7-17(27)2)24-20(23-18)25-21(29)22-10-6-14-28-3/h15-17H,4-14H2,1-3H3,(H2,22,23,24,25,29)/t17-/m0/s1
InChIKeySBGQGAMQYDQQBL-KRWDZBQOSA-N
MW420.63 g/mol
LogP3.41
Rot. Bonds7

About 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100777262) has the molecular formula C21H36N6OS and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100777262
Molecular FormulaC21H36N6OS
Molecular Weight420.63 g/mol
Exact Mass420.27
IUPAC Name1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C21H36N6OS/c1-16-8-12-26(13-9-16)18-15-19(27-11-5-4-7-17(27)2)24-20(23-18)25-21(29)22-10-6-14-28-3/h15-17H,4-14H2,1-3H3,(H2,22,23,24,25,29)/t17-/m0/s1
InChIKeySBGQGAMQYDQQBL-KRWDZBQOSA-N
XLogP3.41
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-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-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133254329
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776915
1-(2-methoxyethyl)-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133254332
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777637
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781162
1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776717
1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790726
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783342

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100777262) is 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is COCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCCC[C@@H]2C)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is SBGQGAMQYDQQBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36N6OS/c1-16-8-12-26(13-9-16)18-15-19(27-11-5-4-7-17(27)2)24-20(23-18)25-21(29)22-10-6-14-28-3/h15-17H,4-14H2,1-3H3,(H2,22,23,24,25,29)/t17-/m0/s1.
What are the key properties of 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 420.63 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100777262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).