2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate

C13H14N2O3S2 — CID 138373854

IUPAC2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3S2/c1-9(8-20-13(19)14(2)3)12(16)10-5-4-6-11(7-10)15(17)18/h4-7H,1,8H2,2-3H3
InChIKeyDJAIWCKIQPRHDR-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.91
Rot. Bonds5

About 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate

2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate (PubChem CID 138373854) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
PubChem CID138373854
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3S2/c1-9(8-20-13(19)14(2)3)12(16)10-5-4-6-11(7-10)15(17)18/h4-7H,1,8H2,2-3H3
InChIKeyDJAIWCKIQPRHDR-UHFFFAOYSA-N
XLogP2.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

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2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one
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N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The IUPAC name of 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate (CID 138373854) is 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The canonical SMILES for 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate is C=C(CSC(=S)N(C)C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The InChIKey is DJAIWCKIQPRHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-9(8-20-13(19)14(2)3)12(16)10-5-4-6-11(7-10)15(17)18/h4-7H,1,8H2,2-3H3.
What are the key properties of 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate?
2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate has a molecular weight of 310.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrobenzoyl)prop-2-enyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 138373854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).