N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C20H21BrN4O3S — CID 17113746

IUPACN-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21BrN4O3S/c1-13-11-15(21)6-7-16(13)22-20(29)23-19(26)14-5-8-17(18(12-14)25(27)28)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H2,22,23,26,29)
InChIKeyMUFUUFYAOYODID-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.78
Rot. Bonds4

About N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17113746) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID17113746
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC NameN-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21BrN4O3S/c1-13-11-15(21)6-7-16(13)22-20(29)23-19(26)14-5-8-17(18(12-14)25(27)28)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H2,22,23,26,29)
InChIKeyMUFUUFYAOYODID-UHFFFAOYSA-N
XLogP4.78
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.78
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide 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-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17104491
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509791
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22776618

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17113746) is N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is MUFUUFYAOYODID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-13-11-15(21)6-7-16(13)22-20(29)23-19(26)14-5-8-17(18(12-14)25(27)28)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H2,22,23,26,29).
What are the key properties of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 477.38 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17113746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).