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

C27H33N7S — CID 100784674

IUPAC1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1
InChIInChI=1S/C27H33N7S/c1-21(22-10-4-2-5-11-22)28-27(35)31-26-29-24(33-14-8-9-15-33)20-25(30-26)34-18-16-32(17-19-34)23-12-6-3-7-13-23/h2-7,10-13,20-21H,8-9,14-19H2,1H3,(H2,28,29,30,31,35)/t21-/m0/s1
InChIKeyFQMNSLVSQZUUHM-NRFANRHFSA-N
MW487.68 g/mol
LogP4.45
Rot. Bonds6

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

1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100784674) has the molecular formula C27H33N7S and a molecular weight of 487.68 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100784674
Molecular FormulaC27H33N7S
Molecular Weight487.68 g/mol
Exact Mass487.25
IUPAC Name1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1
InChIInChI=1S/C27H33N7S/c1-21(22-10-4-2-5-11-22)28-27(35)31-26-29-24(33-14-8-9-15-33)20-25(30-26)34-18-16-32(17-19-34)23-12-6-3-7-13-23/h2-7,10-13,20-21H,8-9,14-19H2,1H3,(H2,28,29,30,31,35)/t21-/m0/s1
InChIKeyFQMNSLVSQZUUHM-NRFANRHFSA-N
XLogP4.45
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-methyl-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773218
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100784674) is 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is C[C@H](NC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is FQMNSLVSQZUUHM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N7S/c1-21(22-10-4-2-5-11-22)28-27(35)31-26-29-24(33-14-8-9-15-33)20-25(30-26)34-18-16-32(17-19-34)23-12-6-3-7-13-23/h2-7,10-13,20-21H,8-9,14-19H2,1H3,(H2,28,29,30,31,35)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 487.68 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100784674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).