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

C19H32N6S — CID 100774565

IUPAC1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(N2CCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C19H32N6S/c1-4-7-20-19(26)23-18-21-16(24-8-5-6-9-24)11-17(22-18)25-12-14(2)10-15(3)13-25/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,26)/t14-,15+
InChIKeyHWPWJHDYEGXIAZ-GASCZTMLSA-N
MW376.57 g/mol
LogP3.26
Rot. Bonds5

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

1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea (PubChem CID 100774565) has the molecular formula C19H32N6S and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
PubChem CID100774565
Molecular FormulaC19H32N6S
Molecular Weight376.57 g/mol
Exact Mass376.24
IUPAC Name1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(N2CCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C19H32N6S/c1-4-7-20-19(26)23-18-21-16(24-8-5-6-9-24)11-17(22-18)25-12-14(2)10-15(3)13-25/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,26)/t14-,15+
InChIKeyHWPWJHDYEGXIAZ-GASCZTMLSA-N
XLogP3.26
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774679
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
CID 100774538
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
CID 100774788
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260828
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775733
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea?
The IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea (CID 100774565) is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea.
What is the SMILES notation for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea?
The canonical SMILES for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea is CCCNC(=S)Nc1nc(N2CCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea?
The InChIKey is HWPWJHDYEGXIAZ-GASCZTMLSA-N. The full InChI is InChI=1S/C19H32N6S/c1-4-7-20-19(26)23-18-21-16(24-8-5-6-9-24)11-17(22-18)25-12-14(2)10-15(3)13-25/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,26)/t14-,15+.
What are the key properties of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea?
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea has a molecular weight of 376.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea is sourced from PubChem (CID 100774565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).