methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate

C18H32N2OS — CID 71047197

IUPACmethyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate
SMILESCS/C(=N\C1CCCCCC1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H32N2OS/c1-22-18(19-16-11-7-2-3-8-12-16)20-17(21)14-13-15-9-5-4-6-10-15/h15-16H,2-14H2,1H3,(H,19,20,21)
InChIKeyUHMXYNCCSVQDHH-UHFFFAOYSA-N
MW324.53 g/mol
LogP4.90
Rot. Bonds4

About methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate

methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate (PubChem CID 71047197) has the molecular formula C18H32N2OS and a molecular weight of 324.53 g/mol. Its IUPAC name is methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate
PubChem CID71047197
Molecular FormulaC18H32N2OS
Molecular Weight324.53 g/mol
Exact Mass324.22
IUPAC Namemethyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate
SMILESCS/C(=N\C1CCCCCC1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H32N2OS/c1-22-18(19-16-11-7-2-3-8-12-16)20-17(21)14-13-15-9-5-4-6-10-15/h15-16H,2-14H2,1H3,(H,19,20,21)
InChIKeyUHMXYNCCSVQDHH-UHFFFAOYSA-N
XLogP4.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate?
The IUPAC name of methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate (CID 71047197) is methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate?
The canonical SMILES for methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate is CS/C(=N\C1CCCCCC1)NC(=O)CCC1CCCCC1.
What is the InChIKey of methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate?
The InChIKey is UHMXYNCCSVQDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2OS/c1-22-18(19-16-11-7-2-3-8-12-16)20-17(21)14-13-15-9-5-4-6-10-15/h15-16H,2-14H2,1H3,(H,19,20,21).
What are the key properties of methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate?
methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate has a molecular weight of 324.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cycloheptyl-N-(3-cyclohexylpropanoyl)carbamimidothioate is sourced from PubChem (CID 71047197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).