3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide

C18H17N5O5S — CID 22776436

IUPAC3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5S/c24-17(20-18(29)19-13-4-6-14(7-5-13)22(25)26)12-3-8-15(16(11-12)23(27)28)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H2,19,20,24,29)
InChIKeyOTIDQTHBMHVBCG-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.23
Rot. Bonds5

About 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 22776436) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID22776436
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5S/c24-17(20-18(29)19-13-4-6-14(7-5-13)22(25)26)12-3-8-15(16(11-12)23(27)28)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H2,19,20,24,29)
InChIKeyOTIDQTHBMHVBCG-UHFFFAOYSA-N
XLogP3.23
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17104210
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
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
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17318284
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2977799
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide (CID 22776436) is 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is OTIDQTHBMHVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c24-17(20-18(29)19-13-4-6-14(7-5-13)22(25)26)12-3-8-15(16(11-12)23(27)28)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H2,19,20,24,29).
What are the key properties of 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 415.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 22776436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).