O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate

C11H18N2O3S — CID 88798573

IUPACO-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
SMILESC=CCN(CC=C)C(=S)OCC(CC)[N+](=O)[O-]
InChIInChI=1S/C11H18N2O3S/c1-4-7-12(8-5-2)11(17)16-9-10(6-3)13(14)15/h4-5,10H,1-2,6-9H2,3H3
InChIKeyXHQPVLQCGMZKBV-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.02
Rot. Bonds8

About O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate

O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate (PubChem CID 88798573) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate.

Molecular Properties

Compound NameO-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
PubChem CID88798573
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameO-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
SMILESC=CCN(CC=C)C(=S)OCC(CC)[N+](=O)[O-]
InChIInChI=1S/C11H18N2O3S/c1-4-7-12(8-5-2)11(17)16-9-10(6-3)13(14)15/h4-5,10H,1-2,6-9H2,3H3
InChIKeyXHQPVLQCGMZKBV-UHFFFAOYSA-N
XLogP2.02
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
CID 173447485
O-(2-nitrobutyl) N,N-di(propan-2-yl)carbamothioate
CID 88793739

Frequently Asked Questions

What is the IUPAC name of O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
The IUPAC name of O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate (CID 88798573) is O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate.
What is the SMILES notation for O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
The canonical SMILES for O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate is C=CCN(CC=C)C(=S)OCC(CC)[N+](=O)[O-].
What is the InChIKey of O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
The InChIKey is XHQPVLQCGMZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-7-12(8-5-2)11(17)16-9-10(6-3)13(14)15/h4-5,10H,1-2,6-9H2,3H3.
What are the key properties of O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate has a molecular weight of 258.34 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate is sourced from PubChem (CID 88798573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).