1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea

C20H25N5OS — CID 133179036

IUPAC1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NC3CC3)n2)C1
InChIInChI=1S/C20H25N5OS/c1-14-6-5-11-25(13-14)17-12-18(26-16-7-3-2-4-8-16)23-19(22-17)24-20(27)21-15-9-10-15/h2-4,7-8,12,14-15H,5-6,9-11,13H2,1H3,(H2,21,22,23,24,27)
InChIKeyIFIPMEQQGUUGPY-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.95
Rot. Bonds5

About 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea

1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 133179036) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
PubChem CID133179036
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NC3CC3)n2)C1
InChIInChI=1S/C20H25N5OS/c1-14-6-5-11-25(13-14)17-12-18(26-16-7-3-2-4-8-16)23-19(22-17)24-20(27)21-15-9-10-15/h2-4,7-8,12,14-15H,5-6,9-11,13H2,1H3,(H2,21,22,23,24,27)
InChIKeyIFIPMEQQGUUGPY-UHFFFAOYSA-N
XLogP3.95
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-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-ethyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100774150
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
CID 125048115
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006
1-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400
1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100790493
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125046015
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea (CID 133179036) is 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea is CC1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NC3CC3)n2)C1.
What is the InChIKey of 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
The InChIKey is IFIPMEQQGUUGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14-6-5-11-25(13-14)17-12-18(26-16-7-3-2-4-8-16)23-19(22-17)24-20(27)21-15-9-10-15/h2-4,7-8,12,14-15H,5-6,9-11,13H2,1H3,(H2,21,22,23,24,27).
What are the key properties of 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea?
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 383.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 133179036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).