[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate

C16H30N4O3S — CID 21442083

IUPAC[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC/C=C/CCCCC)N(C(=O)NSC(C)C)C(=O)N(C)C
InChIInChI=1S/C16H30N4O3S/c1-6-7-8-9-10-11-12-23-14(17)20(16(22)19(4)5)15(21)18-24-13(2)3/h10-11,13,17H,6-9,12H2,1-5H3,(H,18,21)/b11-10+,17-14-
InChIKeyDBJORQXFHSXNOU-UDUOVWRXSA-N
MW358.51 g/mol
LogP3.82
Rot. Bonds8

About [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate

[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate (PubChem CID 21442083) has the molecular formula C16H30N4O3S and a molecular weight of 358.51 g/mol. Its IUPAC name is [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
PubChem CID21442083
Molecular FormulaC16H30N4O3S
Molecular Weight358.51 g/mol
Exact Mass358.20
IUPAC Name[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC/C=C/CCCCC)N(C(=O)NSC(C)C)C(=O)N(C)C
InChIInChI=1S/C16H30N4O3S/c1-6-7-8-9-10-11-12-23-14(17)20(16(22)19(4)5)15(21)18-24-13(2)3/h10-11,13,17H,6-9,12H2,1-5H3,(H,18,21)/b11-10+,17-14-
InChIKeyDBJORQXFHSXNOU-UDUOVWRXSA-N
XLogP3.82
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
[(E)-oct-2-enyl] carbamate
CID 87240762
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
bis[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91701287
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
oct-2-enyl hexadecanoate
CID 154498237
dec-2-enyl dec-2-enoate
CID 74409769
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-dec-2-enyl] butanoate
CID 91749795
[(Z)-non-2-enyl] decanoate
CID 88564768
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
nitro (Z)-2-methyloctadec-9-enoate
CID 174696597

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate (CID 21442083) is [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OC/C=C/CCCCC)N(C(=O)NSC(C)C)C(=O)N(C)C.
What is the InChIKey of [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
The InChIKey is DBJORQXFHSXNOU-UDUOVWRXSA-N. The full InChI is InChI=1S/C16H30N4O3S/c1-6-7-8-9-10-11-12-23-14(17)20(16(22)19(4)5)15(21)18-24-13(2)3/h10-11,13,17H,6-9,12H2,1-5H3,(H,18,21)/b11-10+,17-14-.
What are the key properties of [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate?
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate has a molecular weight of 358.51 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).