1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

C22H30N6S — CID 100784634

IUPAC1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1)c1ccccc1
InChIInChI=1S/C22H30N6S/c1-17(18-10-4-2-5-11-18)23-22(29)26-21-24-19(27-12-6-3-7-13-27)16-20(25-21)28-14-8-9-15-28/h2,4-5,10-11,16-17H,3,6-9,12-15H2,1H3,(H2,23,24,25,26,29)/t17-/m0/s1
InChIKeyNWPBAINJKFHOQA-KRWDZBQOSA-N
MW410.59 g/mol
LogP4.11
Rot. Bonds5

About 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100784634) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100784634
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1)c1ccccc1
InChIInChI=1S/C22H30N6S/c1-17(18-10-4-2-5-11-18)23-22(29)26-21-24-19(27-12-6-3-7-13-27)16-20(25-21)28-14-8-9-15-28/h2,4-5,10-11,16-17H,3,6-9,12-15H2,1H3,(H2,23,24,25,26,29)/t17-/m0/s1
InChIKeyNWPBAINJKFHOQA-KRWDZBQOSA-N
XLogP4.11
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.11
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-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 125046910
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100784634) is 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is C[C@H](NC(=S)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is NWPBAINJKFHOQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N6S/c1-17(18-10-4-2-5-11-18)23-22(29)26-21-24-19(27-12-6-3-7-13-27)16-20(25-21)28-14-8-9-15-28/h2,4-5,10-11,16-17H,3,6-9,12-15H2,1H3,(H2,23,24,25,26,29)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 410.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100784634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).