3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide

C18H15Cl3N4O3S — CID 17114122

IUPAC3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl3N4O3S/c19-11-8-12(20)16(13(21)9-11)22-18(29)23-17(26)10-3-4-14(15(7-10)25(27)28)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6H2,(H2,22,23,26,29)
InChIKeySEOSZECWGVSEOF-UHFFFAOYSA-N
MW473.77 g/mol
LogP5.28
Rot. Bonds4

About 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide

3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide (PubChem CID 17114122) has the molecular formula C18H15Cl3N4O3S and a molecular weight of 473.77 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
PubChem CID17114122
Molecular FormulaC18H15Cl3N4O3S
Molecular Weight473.77 g/mol
Exact Mass471.99
IUPAC Name3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl3N4O3S/c19-11-8-12(20)16(13(21)9-11)22-18(29)23-17(26)10-3-4-14(15(7-10)25(27)28)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6H2,(H2,22,23,26,29)
InChIKeySEOSZECWGVSEOF-UHFFFAOYSA-N
XLogP5.28
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 55.28
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

3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315242
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115685

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide (CID 17114122) is 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide?
The InChIKey is SEOSZECWGVSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O3S/c19-11-8-12(20)16(13(21)9-11)22-18(29)23-17(26)10-3-4-14(15(7-10)25(27)28)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6H2,(H2,22,23,26,29).
What are the key properties of 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide?
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide has a molecular weight of 473.77 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17114122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).