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

C19H20N6O5S — CID 17104210

IUPAC3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O5S/c26-18(20-19(31)22-21-14-5-7-15(8-6-14)24(27)28)13-4-9-16(17(12-13)25(29)30)23-10-2-1-3-11-23/h4-9,12,21H,1-3,10-11H2,(H2,20,22,26,31)
InChIKeyKPQKRAUUGSWCAH-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.12
Rot. Bonds6

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

3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide (PubChem CID 17104210) has the molecular formula C19H20N6O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide
PubChem CID17104210
Molecular FormulaC19H20N6O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O5S/c26-18(20-19(31)22-21-14-5-7-15(8-6-14)24(27)28)13-4-9-16(17(12-13)25(29)30)23-10-2-1-3-11-23/h4-9,12,21H,1-3,10-11H2,(H2,20,22,26,31)
InChIKeyKPQKRAUUGSWCAH-UHFFFAOYSA-N
XLogP3.12
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
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-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17318284
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide (CID 17104210) is 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide is O=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide?
The InChIKey is KPQKRAUUGSWCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S/c26-18(20-19(31)22-21-14-5-7-15(8-6-14)24(27)28)13-4-9-16(17(12-13)25(29)30)23-10-2-1-3-11-23/h4-9,12,21H,1-3,10-11H2,(H2,20,22,26,31).
What are the key properties of 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide?
3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide has a molecular weight of 444.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17104210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).