1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea

C24H33N7S — CID 133252594

IUPAC1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC(C)C2)n1
InChIInChI=1S/C24H33N7S/c1-3-11-25-24(32)28-23-26-21(17-22(27-23)31-12-7-8-19(2)18-31)30-15-13-29(14-16-30)20-9-5-4-6-10-20/h3-6,9-10,17,19H,1,7-8,11-16,18H2,2H3,(H2,25,26,27,28,32)
InChIKeyXUBYLMUJTYVMOU-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea

1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 133252594) has the molecular formula C24H33N7S and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID133252594
Molecular FormulaC24H33N7S
Molecular Weight451.64 g/mol
Exact Mass451.25
IUPAC Name1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC(C)C2)n1
InChIInChI=1S/C24H33N7S/c1-3-11-25-24(32)28-23-26-21(17-22(27-23)31-12-7-8-19(2)18-31)30-15-13-29(14-16-30)20-9-5-4-6-10-20/h3-6,9-10,17,19H,1,7-8,11-16,18H2,2H3,(H2,25,26,27,28,32)
InChIKeyXUBYLMUJTYVMOU-UHFFFAOYSA-N
XLogP3.51
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 125045830
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780402
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133253372
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777289
1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133254583
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea (CID 133252594) is 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC(C)C2)n1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is XUBYLMUJTYVMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7S/c1-3-11-25-24(32)28-23-26-21(17-22(27-23)31-12-7-8-19(2)18-31)30-15-13-29(14-16-30)20-9-5-4-6-10-20/h3-6,9-10,17,19H,1,7-8,11-16,18H2,2H3,(H2,25,26,27,28,32).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 451.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 133252594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).