1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea

C26H38N6S — CID 100785050

IUPAC1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C26H38N6S/c1-19-15-20(2)18-32(17-19)24-16-23(31-13-9-4-5-10-14-31)28-25(29-24)30-26(33)27-21(3)22-11-7-6-8-12-22/h6-8,11-12,16,19-21H,4-5,9-10,13-15,17-18H2,1-3H3,(H2,27,28,29,30,33)/t19-,20+,21-/m0/s1
InChIKeyADIABCCPJYSQQF-HBMCJLEFSA-N
MW466.70 g/mol
LogP5.39
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea

1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 100785050) has the molecular formula C26H38N6S and a molecular weight of 466.70 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID100785050
Molecular FormulaC26H38N6S
Molecular Weight466.70 g/mol
Exact Mass466.29
IUPAC Name1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C26H38N6S/c1-19-15-20(2)18-32(17-19)24-16-23(31-13-9-4-5-10-14-31)28-25(29-24)30-26(33)27-21(3)22-11-7-6-8-12-22/h6-8,11-12,16,19-21H,4-5,9-10,13-15,17-18H2,1-3H3,(H2,27,28,29,30,33)/t19-,20+,21-/m0/s1
InChIKeyADIABCCPJYSQQF-HBMCJLEFSA-N
XLogP5.39
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 55.39
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
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-[(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-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
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-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 125046910
1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785331
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (CID 100785050) is 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is C[C@@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)N[C@@H](C)c3ccccc3)n2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is ADIABCCPJYSQQF-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H38N6S/c1-19-15-20(2)18-32(17-19)24-16-23(31-13-9-4-5-10-14-31)28-25(29-24)30-26(33)27-21(3)22-11-7-6-8-12-22/h6-8,11-12,16,19-21H,4-5,9-10,13-15,17-18H2,1-3H3,(H2,27,28,29,30,33)/t19-,20+,21-/m0/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 466.70 g/mol, XLogP of 5.39, 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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 100785050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).