methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate

C16H28N4O3S — CID 21442244

IUPACmethyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC1CCCCC1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H28N4O3S/c1-23-14(17)20(15(21)18-12-8-4-2-5-9-12)16(22)19-24-13-10-6-3-7-11-13/h12-13,17H,2-11H2,1H3,(H,18,21)(H,19,22)/b17-14-
InChIKeyFCURSKIMEJYUJZ-VKAVYKQESA-N
MW356.49 g/mol
LogP3.60
Rot. Bonds3

About methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate

methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate (PubChem CID 21442244) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate
PubChem CID21442244
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Namemethyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC1CCCCC1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H28N4O3S/c1-23-14(17)20(15(21)18-12-8-4-2-5-9-12)16(22)19-24-13-10-6-3-7-11-13/h12-13,17H,2-11H2,1H3,(H,18,21)(H,19,22)/b17-14-
InChIKeyFCURSKIMEJYUJZ-VKAVYKQESA-N
XLogP3.60
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate (CID 21442244) is methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NSC1CCCCC1)C(=O)NC1CCCCC1.
What is the InChIKey of methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate?
The InChIKey is FCURSKIMEJYUJZ-VKAVYKQESA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-23-14(17)20(15(21)18-12-8-4-2-5-9-12)16(22)19-24-13-10-6-3-7-11-13/h12-13,17H,2-11H2,1H3,(H,18,21)(H,19,22)/b17-14-.
What are the key properties of methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate?
methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate has a molecular weight of 356.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).