N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide

C15H16N2O3S2 — CID 18115430

IUPACN-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N(C)Cc2sccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3S2/c1-10-6-7-22-14(10)9-16(2)15(18)11-4-5-13(21-3)12(8-11)17(19)20/h4-8H,9H2,1-3H3
InChIKeyWNCBPMJHIPRPLZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.96
Rot. Bonds5

About N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide

N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide (PubChem CID 18115430) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
PubChem CID18115430
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC NameN-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N(C)Cc2sccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3S2/c1-10-6-7-22-14(10)9-16(2)15(18)11-4-5-13(21-3)12(8-11)17(19)20/h4-8H,9H2,1-3H3
InChIKeyWNCBPMJHIPRPLZ-UHFFFAOYSA-N
XLogP3.96
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 9020526
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide
CID 63717490
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 60651360
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51181597

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide (CID 18115430) is N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide is CSc1ccc(C(=O)N(C)Cc2sccc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is WNCBPMJHIPRPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-10-6-7-22-14(10)9-16(2)15(18)11-4-5-13(21-3)12(8-11)17(19)20/h4-8H,9H2,1-3H3.
What are the key properties of N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 336.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 18115430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).