1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea

C28H52N2S — CID 155475567

IUPAC1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea
SMILESCCC(C)(C1CCCCCC1)C1CCC1C(C)(C)C1CCCC(NC(=S)NC)CCC1
InChIInChI=1S/C28H52N2S/c1-6-28(4,22-13-9-7-8-10-14-22)25-20-19-24(25)27(2,3)21-15-11-17-23(18-12-16-21)30-26(31)29-5/h21-25H,6-20H2,1-5H3,(H2,29,30,31)
InChIKeySRSKLLOCVNJVFI-UHFFFAOYSA-N
MW448.81 g/mol
LogP7.86
Rot. Bonds6

About 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea

1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea (PubChem CID 155475567) has the molecular formula C28H52N2S and a molecular weight of 448.81 g/mol. Its IUPAC name is 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea
PubChem CID155475567
Molecular FormulaC28H52N2S
Molecular Weight448.81 g/mol
Exact Mass448.39
IUPAC Name1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea
SMILESCCC(C)(C1CCCCCC1)C1CCC1C(C)(C)C1CCCC(NC(=S)NC)CCC1
InChIInChI=1S/C28H52N2S/c1-6-28(4,22-13-9-7-8-10-14-22)25-20-19-24(25)27(2,3)21-15-11-17-23(18-12-16-21)30-26(31)29-5/h21-25H,6-20H2,1-5H3,(H2,29,30,31)
InChIKeySRSKLLOCVNJVFI-UHFFFAOYSA-N
XLogP7.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.81
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea?
The IUPAC name of 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea (CID 155475567) is 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea.
What is the SMILES notation for 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea?
The canonical SMILES for 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea is CCC(C)(C1CCCCCC1)C1CCC1C(C)(C)C1CCCC(NC(=S)NC)CCC1.
What is the InChIKey of 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea?
The InChIKey is SRSKLLOCVNJVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2S/c1-6-28(4,22-13-9-7-8-10-14-22)25-20-19-24(25)27(2,3)21-15-11-17-23(18-12-16-21)30-26(31)29-5/h21-25H,6-20H2,1-5H3,(H2,29,30,31).
What are the key properties of 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea?
1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea has a molecular weight of 448.81 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-(2-cycloheptylbutan-2-yl)cyclobutyl]propan-2-yl]cyclooctyl]-3-methylthiourea is sourced from PubChem (CID 155475567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).