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

C20H32N6S — CID 133253372

IUPAC1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC(C)C2)n1
InChIInChI=1S/C20H32N6S/c1-3-10-21-20(27)24-19-22-17(25-11-6-4-5-7-12-25)14-18(23-19)26-13-8-9-16(2)15-26/h3,14,16H,1,4-13,15H2,2H3,(H2,21,22,23,24,27)
InChIKeyHLTMYLVIWVBGFS-UHFFFAOYSA-N
MW388.59 g/mol
LogP3.57
Rot. Bonds5

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

1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 133253372) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID133253372
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC(C)C2)n1
InChIInChI=1S/C20H32N6S/c1-3-10-21-20(27)24-19-22-17(25-11-6-4-5-7-12-25)14-18(23-19)26-13-8-9-16(2)15-26/h3,14,16H,1,4-13,15H2,2H3,(H2,21,22,23,24,27)
InChIKeyHLTMYLVIWVBGFS-UHFFFAOYSA-N
XLogP3.57
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133252594
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
CID 100774788
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780539
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
1-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea (CID 133253372) is 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC(C)C2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is HLTMYLVIWVBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S/c1-3-10-21-20(27)24-19-22-17(25-11-6-4-5-7-12-25)14-18(23-19)26-13-8-9-16(2)15-26/h3,14,16H,1,4-13,15H2,2H3,(H2,21,22,23,24,27).
What are the key properties of 1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 388.59 g/mol, XLogP of 3.57, 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-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 133253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).