4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide

C15H17N3O3S2 — CID 7740802

IUPAC4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)CCSc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3S2/c1-10(2)5-7-22-13-4-3-11(9-12(13)18(20)21)14(19)17-15-16-6-8-23-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17,19)
InChIKeyZDJFGJHBGGHXBC-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.44
Rot. Bonds7

About 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide

4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 7740802) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
PubChem CID7740802
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)CCSc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3S2/c1-10(2)5-7-22-13-4-3-11(9-12(13)18(20)21)14(19)17-15-16-6-8-23-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17,19)
InChIKeyZDJFGJHBGGHXBC-UHFFFAOYSA-N
XLogP4.44
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.44
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'}

Analyze 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361103
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide (CID 7740802) is 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide is CC(C)CCSc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is ZDJFGJHBGGHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-10(2)5-7-22-13-4-3-11(9-12(13)18(20)21)14(19)17-15-16-6-8-23-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17,19).
What are the key properties of 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide?
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 351.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 7740802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).