1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C28H34N6S — CID 100785079

IUPAC1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C28H34N6S/c1-21(22-11-5-4-6-12-22)29-28(35)32-27-30-25(33-16-9-2-3-10-17-33)19-26(31-27)34-18-15-23-13-7-8-14-24(23)20-34/h4-8,11-14,19,21H,2-3,9-10,15-18,20H2,1H3,(H2,29,30,31,32,35)/t21-/m1/s1
InChIKeyVMCGEMLIEVSIFS-OAQYLSRUSA-N
MW486.69 g/mol
LogP5.47
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 100785079) has the molecular formula C28H34N6S and a molecular weight of 486.69 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID100785079
Molecular FormulaC28H34N6S
Molecular Weight486.69 g/mol
Exact Mass486.26
IUPAC Name1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C28H34N6S/c1-21(22-11-5-4-6-12-22)29-28(35)32-27-30-25(33-16-9-2-3-10-17-33)19-26(31-27)34-18-15-23-13-7-8-14-24(23)20-34/h4-8,11-14,19,21H,2-3,9-10,15-18,20H2,1H3,(H2,29,30,31,32,35)/t21-/m1/s1
InChIKeyVMCGEMLIEVSIFS-OAQYLSRUSA-N
XLogP5.47
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.47
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-[(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-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197395
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197405
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 125046910
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-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 100785079) is 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1)c1ccccc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is VMCGEMLIEVSIFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N6S/c1-21(22-11-5-4-6-12-22)29-28(35)32-27-30-25(33-16-9-2-3-10-17-33)19-26(31-27)34-18-15-23-13-7-8-14-24(23)20-34/h4-8,11-14,19,21H,2-3,9-10,15-18,20H2,1H3,(H2,29,30,31,32,35)/t21-/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 486.69 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 100785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).