methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate

C15H28N4O2S — CID 54034824

IUPACmethyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate
SMILESCCC1CCC(NC(=O)N=C(NC(=O)NC(C)C)SC)CC1
InChIInChI=1S/C15H28N4O2S/c1-5-11-6-8-12(9-7-11)17-14(21)19-15(22-4)18-13(20)16-10(2)3/h10-12H,5-9H2,1-4H3,(H3,16,17,18,19,20,21)
InChIKeyLIEIBJRMFPBNEK-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.09
Rot. Bonds3

About methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate

methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate (PubChem CID 54034824) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate
PubChem CID54034824
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Namemethyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate
SMILESCCC1CCC(NC(=O)N=C(NC(=O)NC(C)C)SC)CC1
InChIInChI=1S/C15H28N4O2S/c1-5-11-6-8-12(9-7-11)17-14(21)19-15(22-4)18-13(20)16-10(2)3/h10-12H,5-9H2,1-4H3,(H3,16,17,18,19,20,21)
InChIKeyLIEIBJRMFPBNEK-UHFFFAOYSA-N
XLogP3.09
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
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'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate (CID 54034824) is methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate is CCC1CCC(NC(=O)N=C(NC(=O)NC(C)C)SC)CC1.
What is the InChIKey of methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate?
The InChIKey is LIEIBJRMFPBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-5-11-6-8-12(9-7-11)17-14(21)19-15(22-4)18-13(20)16-10(2)3/h10-12H,5-9H2,1-4H3,(H3,16,17,18,19,20,21).
What are the key properties of methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate?
methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate has a molecular weight of 328.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-ethylcyclohexyl)carbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 54034824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).