4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid

C22H24N4O6S — CID 28688171

IUPAC4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O6S/c1-13-7-9-25(10-8-13)17-5-3-14(12-18(17)26(30)31)20(27)24-22(33)23-16-11-15(21(28)29)4-6-19(16)32-2/h3-6,11-13H,7-10H2,1-2H3,(H,28,29)(H2,23,24,27,33)
InChIKeySGUQPIDGYZLSRO-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.66
Rot. Bonds6

About 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid

4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid (PubChem CID 28688171) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid
PubChem CID28688171
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O6S/c1-13-7-9-25(10-8-13)17-5-3-14(12-18(17)26(30)31)20(27)24-22(33)23-16-11-15(21(28)29)4-6-19(16)32-2/h3-6,11-13H,7-10H2,1-2H3,(H,28,29)(H2,23,24,27,33)
InChIKeySGUQPIDGYZLSRO-UHFFFAOYSA-N
XLogP3.66
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.66
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-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17316079
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 43913908
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22776618
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid (CID 28688171) is 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid is COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid?
The InChIKey is SGUQPIDGYZLSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-13-7-9-25(10-8-13)17-5-3-14(12-18(17)26(30)31)20(27)24-22(33)23-16-11-15(21(28)29)4-6-19(16)32-2/h3-6,11-13H,7-10H2,1-2H3,(H,28,29)(H2,23,24,27,33).
What are the key properties of 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid?
4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid has a molecular weight of 472.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).