N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C21H24N4O3S — CID 22775998

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H24N4O3S/c1-14-6-8-17(12-15(14)2)22-21(29)23-20(26)16-7-9-18(19(13-16)25(27)28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,22,23,26,29)
InChIKeyZGJDWHQHOKFWJS-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.33
Rot. Bonds4

About N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 22775998) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID22775998
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C21H24N4O3S/c1-14-6-8-17(12-15(14)2)22-21(29)23-20(26)16-7-9-18(19(13-16)25(27)28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,22,23,26,29)
InChIKeyZGJDWHQHOKFWJS-UHFFFAOYSA-N
XLogP4.33
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.33
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'}

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Related Compounds

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2977799
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 22775998) is N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is ZGJDWHQHOKFWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-6-8-17(12-15(14)2)22-21(29)23-20(26)16-7-9-18(19(13-16)25(27)28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,22,23,26,29).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 412.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 22775998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).