methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate

C15H28N4O2S — CID 54192904

IUPACmethyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate
SMILESCSC(=NC(=O)NC1CC(C)C(C)C1)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H28N4O2S/c1-9-7-11(8-10(9)2)16-12(20)17-14(22-6)18-13(21)19-15(3,4)5/h9-11H,7-8H2,1-6H3,(H3,16,17,18,19,20,21)
InChIKeyPJTCVLITSMFWIS-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.95
Rot. Bonds1

About methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate

methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate (PubChem CID 54192904) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate
PubChem CID54192904
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Namemethyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate
SMILESCSC(=NC(=O)NC1CC(C)C(C)C1)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H28N4O2S/c1-9-7-11(8-10(9)2)16-12(20)17-14(22-6)18-13(21)19-15(3,4)5/h9-11H,7-8H2,1-6H3,(H3,16,17,18,19,20,21)
InChIKeyPJTCVLITSMFWIS-UHFFFAOYSA-N
XLogP2.95
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.95
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-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate?
The IUPAC name of methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate (CID 54192904) is methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate?
The canonical SMILES for methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate is CSC(=NC(=O)NC1CC(C)C(C)C1)NC(=O)NC(C)(C)C.
What is the InChIKey of methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate?
The InChIKey is PJTCVLITSMFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-9-7-11(8-10(9)2)16-12(20)17-14(22-6)18-13(21)19-15(3,4)5/h9-11H,7-8H2,1-6H3,(H3,16,17,18,19,20,21).
What are the key properties of methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate?
methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate has a molecular weight of 328.48 g/mol, XLogP of 2.95, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(tert-butylcarbamoyl)-N'-[(3,4-dimethylcyclopentyl)carbamoyl]carbamimidothioate is sourced from PubChem (CID 54192904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).