carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate

C12H21N3O4S2 — CID 173447485

IUPACcarbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
SMILESC=CCN(CC=C)C(=S)OCC(CC)[N+](=O)[O-].NC(=O)S
InChIInChI=1S/C11H18N2O3S.CH3NOS/c1-4-7-12(8-5-2)11(17)16-9-10(6-3)13(14)15;2-1(3)4/h4-5,10H,1-2,6-9H2,3H3;(H3,2,3,4)
InChIKeyPDEVIMUYRMMSQE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.01
Rot. Bonds8

About carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate

carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate (PubChem CID 173447485) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
PubChem CID173447485
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Namecarbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
SMILESC=CCN(CC=C)C(=S)OCC(CC)[N+](=O)[O-].NC(=O)S
InChIInChI=1S/C11H18N2O3S.CH3NOS/c1-4-7-12(8-5-2)11(17)16-9-10(6-3)13(14)15;2-1(3)4/h4-5,10H,1-2,6-9H2,3H3;(H3,2,3,4)
InChIKeyPDEVIMUYRMMSQE-UHFFFAOYSA-N
XLogP2.01
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
The IUPAC name of carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate (CID 173447485) is carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate is C=CCN(CC=C)C(=S)OCC(CC)[N+](=O)[O-].NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
The InChIKey is PDEVIMUYRMMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S.CH3NOS/c1-4-7-12(8-5-2)11(17)16-9-10(6-3)13(14)15;2-1(3)4/h4-5,10H,1-2,6-9H2,3H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate?
carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate has a molecular weight of 335.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate is sourced from PubChem (CID 173447485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).