1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea

C29H28N6S — CID 100785093

IUPAC1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C29H28N6S/c1-20(21-9-3-2-4-10-21)30-29(36)33-28-31-26(34-16-22-11-5-6-12-23(22)17-34)15-27(32-28)35-18-24-13-7-8-14-25(24)19-35/h2-15,20H,16-19H2,1H3,(H2,30,31,32,33,36)/t20-/m0/s1
InChIKeySQMCELGIRXJQBY-FQEVSTJZSA-N
MW492.65 g/mol
LogP5.56
Rot. Bonds5

About 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea

1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 100785093) has the molecular formula C29H28N6S and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID100785093
Molecular FormulaC29H28N6S
Molecular Weight492.65 g/mol
Exact Mass492.21
IUPAC Name1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C29H28N6S/c1-20(21-9-3-2-4-10-21)30-29(36)33-28-31-26(34-16-22-11-5-6-12-23(22)17-34)15-27(32-28)35-18-24-13-7-8-14-25(24)19-35/h2-15,20H,16-19H2,1H3,(H2,30,31,32,33,36)/t20-/m0/s1
InChIKeySQMCELGIRXJQBY-FQEVSTJZSA-N
XLogP5.56
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.56
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-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197395
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197405
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785289
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
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-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
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

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (CID 100785093) is 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is C[C@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1)c1ccccc1.
What is the InChIKey of 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is SQMCELGIRXJQBY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N6S/c1-20(21-9-3-2-4-10-21)30-29(36)33-28-31-26(34-16-22-11-5-6-12-23(22)17-34)15-27(32-28)35-18-24-13-7-8-14-25(24)19-35/h2-15,20H,16-19H2,1H3,(H2,30,31,32,33,36)/t20-/m0/s1.
What are the key properties of 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 492.65 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 100785093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).