1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea

C19H32N6OS — CID 100776761

IUPAC1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C19H32N6OS/c1-14-10-15(2)13-25(12-14)17-11-16(24-7-4-5-8-24)21-18(22-17)23-19(27)20-6-9-26-3/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,27)/t14-,15-/m0/s1
InChIKeyGVOWJWROAILWMF-GJZGRUSLSA-N
MW392.57 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 100776761) has the molecular formula C19H32N6OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
PubChem CID100776761
Molecular FormulaC19H32N6OS
Molecular Weight392.57 g/mol
Exact Mass392.24
IUPAC Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nc(N2CCCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C19H32N6OS/c1-14-10-15(2)13-25(12-14)17-11-16(24-7-4-5-8-24)21-18(22-17)23-19(27)20-6-9-26-3/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,27)/t14-,15-/m0/s1
InChIKeyGVOWJWROAILWMF-GJZGRUSLSA-N
XLogP2.49
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.49
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'}

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Related Compounds

1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 133254355
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774565
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774627
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 133260721
1-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
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-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea (CID 100776761) is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1nc(N2CCCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is GVOWJWROAILWMF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H32N6OS/c1-14-10-15(2)13-25(12-14)17-11-16(24-7-4-5-8-24)21-18(22-17)23-19(27)20-6-9-26-3/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,27)/t14-,15-/m0/s1.
What are the key properties of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea?
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 392.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 100776761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).