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

C24H33N5OS — CID 100791279

IUPAC1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C24H33N5OS/c1-18-11-9-10-16-29(18)21-17-22(30-20-14-7-4-8-15-20)27-23(26-21)28-24(31)25-19-12-5-2-3-6-13-19/h4,7-8,14-15,17-19H,2-3,5-6,9-13,16H2,1H3,(H2,25,26,27,28,31)/t18-/m1/s1
InChIKeyHNBVMZQZUBKJSY-GOSISDBHSA-N
MW439.63 g/mol
LogP5.66
Rot. Bonds5

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

1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 100791279) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
PubChem CID100791279
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C24H33N5OS/c1-18-11-9-10-16-29(18)21-17-22(30-20-14-7-4-8-15-20)27-23(26-21)28-24(31)25-19-12-5-2-3-6-13-19/h4,7-8,14-15,17-19H,2-3,5-6,9-13,16H2,1H3,(H2,25,26,27,28,31)/t18-/m1/s1
InChIKeyHNBVMZQZUBKJSY-GOSISDBHSA-N
XLogP5.66
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cycloheptyl-3-[4-[(2R)-2-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-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100790493
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-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125049264
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789020
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (CID 100791279) is 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CCCCCC2)n1.
What is the InChIKey of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The InChIKey is HNBVMZQZUBKJSY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-18-11-9-10-16-29(18)21-17-22(30-20-14-7-4-8-15-20)27-23(26-21)28-24(31)25-19-12-5-2-3-6-13-19/h4,7-8,14-15,17-19H,2-3,5-6,9-13,16H2,1H3,(H2,25,26,27,28,31)/t18-/m1/s1.
What are the key properties of 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 439.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).