1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

C27H33N7OS2 — CID 100789371

IUPAC1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESC[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C27H33N7OS2/c1-20-8-5-6-15-34(20)22-18-23(37-26-28-13-7-14-29-26)32-24(31-22)33-25(36)30-19-27(11-16-35-17-12-27)21-9-3-2-4-10-21/h2-4,7,9-10,13-14,18,20H,5-6,8,11-12,15-17,19H2,1H3,(H2,30,31,32,33,36)/t20-/m0/s1
InChIKeyZPVKVVDKNSXKSF-FQEVSTJZSA-N
MW535.74 g/mol
LogP4.83
Rot. Bonds7

About 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789371) has the molecular formula C27H33N7OS2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789371
Molecular FormulaC27H33N7OS2
Molecular Weight535.74 g/mol
Exact Mass535.22
IUPAC Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESC[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C27H33N7OS2/c1-20-8-5-6-15-34(20)22-18-23(37-26-28-13-7-14-29-26)32-24(31-22)33-25(36)30-19-27(11-16-35-17-12-27)21-9-3-2-4-10-21/h2-4,7,9-10,13-14,18,20H,5-6,8,11-12,15-17,19H2,1H3,(H2,30,31,32,33,36)/t20-/m0/s1
InChIKeyZPVKVVDKNSXKSF-FQEVSTJZSA-N
XLogP4.83
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.74
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789362
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 133178947
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789405
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179310
1-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propylthiourea
CID 133260778
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100789901
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100789788
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100789790
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786421
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 133197117

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789371) is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is ZPVKVVDKNSXKSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N7OS2/c1-20-8-5-6-15-34(20)22-18-23(37-26-28-13-7-14-29-26)32-24(31-22)33-25(36)30-19-27(11-16-35-17-12-27)21-9-3-2-4-10-21/h2-4,7,9-10,13-14,18,20H,5-6,8,11-12,15-17,19H2,1H3,(H2,30,31,32,33,36)/t20-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 535.74 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).