N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide

C12H17N3O3S — CID 115756077

IUPACN-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCC(C)SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-8(19-3)7-14-10-5-4-9(12(16)13-2)6-11(10)15(17)18/h4-6,8,14H,7H2,1-3H3,(H,13,16)
InChIKeyOYCZIGOKFAQNLD-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.12
Rot. Bonds6

About N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide

N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide (PubChem CID 115756077) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
PubChem CID115756077
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCC(C)SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-8(19-3)7-14-10-5-4-9(12(16)13-2)6-11(10)15(17)18/h4-6,8,14H,7H2,1-3H3,(H,13,16)
InChIKeyOYCZIGOKFAQNLD-UHFFFAOYSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide (CID 115756077) is N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide is CNC(=O)c1ccc(NCC(C)SC)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide?
The InChIKey is OYCZIGOKFAQNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(19-3)7-14-10-5-4-9(12(16)13-2)6-11(10)15(17)18/h4-6,8,14H,7H2,1-3H3,(H,13,16).
What are the key properties of N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide?
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide has a molecular weight of 283.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 115756077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).