2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate

C13H19N3O2S2 — CID 3008029

IUPAC2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate
SMILESCc1ccc([N+](=O)[O-])cc1CNC(=S)SCCN(C)C
InChIInChI=1S/C13H19N3O2S2/c1-10-4-5-12(16(17)18)8-11(10)9-14-13(19)20-7-6-15(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,14,19)
InChIKeyMZRMAXKWNDJXGV-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.57
Rot. Bonds6

About 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate

2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate (PubChem CID 3008029) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate
PubChem CID3008029
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate
SMILESCc1ccc([N+](=O)[O-])cc1CNC(=S)SCCN(C)C
InChIInChI=1S/C13H19N3O2S2/c1-10-4-5-12(16(17)18)8-11(10)9-14-13(19)20-7-6-15(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,14,19)
InChIKeyMZRMAXKWNDJXGV-UHFFFAOYSA-N
XLogP2.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(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

N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
CID 9090952
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 18543578
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
CID 8675667
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate (CID 3008029) is 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate is Cc1ccc([N+](=O)[O-])cc1CNC(=S)SCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate?
The InChIKey is MZRMAXKWNDJXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-10-4-5-12(16(17)18)8-11(10)9-14-13(19)20-7-6-15(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,14,19).
What are the key properties of 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate?
2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate has a molecular weight of 313.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate is sourced from PubChem (CID 3008029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).