N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide

C17H17N3O3S2 — CID 11523667

IUPACN-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2c1Sc1c(cccc1[N+](=O)[O-])S2
InChIInChI=1S/C17H17N3O3S2/c1-19(2)10-9-18-17(21)11-5-3-7-13-15(11)25-16-12(20(22)23)6-4-8-14(16)24-13/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyVHLAPLWVKQMOHB-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide

N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide (PubChem CID 11523667) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide
PubChem CID11523667
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2c1Sc1c(cccc1[N+](=O)[O-])S2
InChIInChI=1S/C17H17N3O3S2/c1-19(2)10-9-18-17(21)11-5-3-7-13-15(11)25-16-12(20(22)23)6-4-8-14(16)24-13/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyVHLAPLWVKQMOHB-UHFFFAOYSA-N
XLogP3.50
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 15287848
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N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
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N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
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N-[2-(diethylamino)ethyl]-2-nitrobenzamide
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2-hydrazinyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitrobenzamide
CID 115937146
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
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CID 10134914

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide (CID 11523667) is N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide is CN(C)CCNC(=O)c1cccc2c1Sc1c(cccc1[N+](=O)[O-])S2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide?
The InChIKey is VHLAPLWVKQMOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-19(2)10-9-18-17(21)11-5-3-7-13-15(11)25-16-12(20(22)23)6-4-8-14(16)24-13/h3-8H,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide?
N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide is sourced from PubChem (CID 11523667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).