N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C19H20N4O5S — CID 22776604

IUPACN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-12-2-5-17(24)14(10-12)20-19(29)21-18(25)13-3-4-15(16(11-13)23(26)27)22-6-8-28-9-7-22/h2-5,10-11,24H,6-9H2,1H3,(H2,20,21,25,29)
InChIKeyDODWEOJUPXRJSC-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.57
Rot. Bonds4

About N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 22776604) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID22776604
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-12-2-5-17(24)14(10-12)20-19(29)21-18(25)13-3-4-15(16(11-13)23(26)27)22-6-8-28-9-7-22/h2-5,10-11,24H,6-9H2,1H3,(H2,20,21,25,29)
InChIKeyDODWEOJUPXRJSC-UHFFFAOYSA-N
XLogP2.57
TPSA116.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17103451
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22776618
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 22776604) is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is DODWEOJUPXRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-12-2-5-17(24)14(10-12)20-19(29)21-18(25)13-3-4-15(16(11-13)23(26)27)22-6-8-28-9-7-22/h2-5,10-11,24H,6-9H2,1H3,(H2,20,21,25,29).
What are the key properties of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 416.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 22776604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).