4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid

C20H20N4O6S — CID 28688208

IUPAC4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N4O6S/c25-18(22-20(31)21-12-13-1-3-14(4-2-13)19(26)27)15-5-6-16(17(11-15)24(28)29)23-7-9-30-10-8-23/h1-6,11H,7-10,12H2,(H,26,27)(H2,21,22,25,31)
InChIKeyHWUPVGDJILASDC-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.93
Rot. Bonds6

About 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid

4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid (PubChem CID 28688208) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
PubChem CID28688208
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N4O6S/c25-18(22-20(31)21-12-13-1-3-14(4-2-13)19(26)27)15-5-6-16(17(11-15)24(28)29)23-7-9-30-10-8-23/h1-6,11H,7-10,12H2,(H,26,27)(H2,21,22,25,31)
InChIKeyHWUPVGDJILASDC-UHFFFAOYSA-N
XLogP1.93
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
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

4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314896
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314895
4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314891
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
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
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 2996088
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114927

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid (CID 28688208) is 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid?
The InChIKey is HWUPVGDJILASDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c25-18(22-20(31)21-12-13-1-3-14(4-2-13)19(26)27)15-5-6-16(17(11-15)24(28)29)23-7-9-30-10-8-23/h1-6,11H,7-10,12H2,(H,26,27)(H2,21,22,25,31).
What are the key properties of 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid?
4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid is sourced from PubChem (CID 28688208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).