1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea

C23H40N4O2S — CID 22723011

IUPAC1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea
SMILESCC(NC(=O)N(CCS)CCC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C)CC1
InChIInChI=1S/C23H40N4O2S/c1-17(21(28)26-7-5-25(2)6-8-26)24-22(29)27(9-10-30)4-3-23-14-18-11-19(15-23)13-20(12-18)16-23/h17-20,30H,3-16H2,1-2H3,(H,24,29)
InChIKeyHWOUZMYGBWOLGO-UHFFFAOYSA-N
MW436.67 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea

1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea (PubChem CID 22723011) has the molecular formula C23H40N4O2S and a molecular weight of 436.67 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea
PubChem CID22723011
Molecular FormulaC23H40N4O2S
Molecular Weight436.67 g/mol
Exact Mass436.29
IUPAC Name1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea
SMILESCC(NC(=O)N(CCS)CCC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C)CC1
InChIInChI=1S/C23H40N4O2S/c1-17(21(28)26-7-5-25(2)6-8-26)24-22(29)27(9-10-30)4-3-23-14-18-11-19(15-23)13-20(12-18)16-23/h17-20,30H,3-16H2,1-2H3,(H,24,29)
InChIKeyHWOUZMYGBWOLGO-UHFFFAOYSA-N
XLogP2.70
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea (CID 22723011) is 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea is CC(NC(=O)N(CCS)CCC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea?
The InChIKey is HWOUZMYGBWOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2S/c1-17(21(28)26-7-5-25(2)6-8-26)24-22(29)27(9-10-30)4-3-23-14-18-11-19(15-23)13-20(12-18)16-23/h17-20,30H,3-16H2,1-2H3,(H,24,29).
What are the key properties of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea?
1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea has a molecular weight of 436.67 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-sulfanylethyl)urea is sourced from PubChem (CID 22723011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).