4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C21H18N4O4S — CID 1422346

IUPAC4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O4S/c1-29-19-7-4-16(13-18(19)25(27)28)20(26)24-21(30)23-17-5-2-14(3-6-17)12-15-8-10-22-11-9-15/h2-11,13H,12H2,1H3,(H2,23,24,26,30)
InChIKeyJAPDHGLXGCMZLG-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.72
Rot. Bonds6

About 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1422346) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1422346
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O4S/c1-29-19-7-4-16(13-18(19)25(27)28)20(26)24-21(30)23-17-5-2-14(3-6-17)12-15-8-10-22-11-9-15/h2-11,13H,12H2,1H3,(H2,23,24,26,30)
InChIKeyJAPDHGLXGCMZLG-UHFFFAOYSA-N
XLogP3.72
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1422346) is 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is JAPDHGLXGCMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-29-19-7-4-16(13-18(19)25(27)28)20(26)24-21(30)23-17-5-2-14(3-6-17)12-15-8-10-22-11-9-15/h2-11,13H,12H2,1H3,(H2,23,24,26,30).
What are the key properties of 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 422.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1422346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).