(2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

C12H14N4O6S3 — CID 2834433

IUPAC(2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O6S3/c1-14(9-4-5-25(21,22)7-9)12(23)24-13-10-3-2-8(15(17)18)6-11(10)16(19)20/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyISSFBXBDFQUSLD-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.97
Rot. Bonds5

About (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

(2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (PubChem CID 2834433) has the molecular formula C12H14N4O6S3 and a molecular weight of 406.47 g/mol. Its IUPAC name is (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Name(2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
PubChem CID2834433
Molecular FormulaC12H14N4O6S3
Molecular Weight406.47 g/mol
Exact Mass406.01
IUPAC Name(2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O6S3/c1-14(9-4-5-25(21,22)7-9)12(23)24-13-10-3-2-8(15(17)18)6-11(10)16(19)20/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyISSFBXBDFQUSLD-UHFFFAOYSA-N
XLogP1.97
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The IUPAC name of (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (CID 2834433) is (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The canonical SMILES for (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is CN(C(=S)SNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The InChIKey is ISSFBXBDFQUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O6S3/c1-14(9-4-5-25(21,22)7-9)12(23)24-13-10-3-2-8(15(17)18)6-11(10)16(19)20/h2-3,6,9,13H,4-5,7H2,1H3.
What are the key properties of (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
(2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate has a molecular weight of 406.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitroanilino) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is sourced from PubChem (CID 2834433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).