carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate

C8H17N3O4S2 — CID 173445848

IUPACcarbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate
SMILESCCC(COC(=S)N(C)C)[N+](=O)[O-].NC(=O)S
InChIInChI=1S/C7H14N2O3S.CH3NOS/c1-4-6(9(10)11)5-12-7(13)8(2)3;2-1(3)4/h6H,4-5H2,1-3H3;(H3,2,3,4)
InChIKeyZHUSDBZNLRORBF-UHFFFAOYSA-N
MW283.38 g/mol
LogP0.90
Rot. Bonds4

About carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate

carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate (PubChem CID 173445848) has the molecular formula C8H17N3O4S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate
PubChem CID173445848
Molecular FormulaC8H17N3O4S2
Molecular Weight283.38 g/mol
Exact Mass283.07
IUPAC Namecarbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate
SMILESCCC(COC(=S)N(C)C)[N+](=O)[O-].NC(=O)S
InChIInChI=1S/C7H14N2O3S.CH3NOS/c1-4-6(9(10)11)5-12-7(13)8(2)3;2-1(3)4/h6H,4-5H2,1-3H3;(H3,2,3,4)
InChIKeyZHUSDBZNLRORBF-UHFFFAOYSA-N
XLogP0.90
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate (CID 173445848) is carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate is CCC(COC(=S)N(C)C)[N+](=O)[O-].NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate?
The InChIKey is ZHUSDBZNLRORBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S.CH3NOS/c1-4-6(9(10)11)5-12-7(13)8(2)3;2-1(3)4/h6H,4-5H2,1-3H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate?
carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate has a molecular weight of 283.38 g/mol, XLogP of 0.90, 4 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-dimethylcarbamothioate is sourced from PubChem (CID 173445848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).