N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide

C22H17ClN4O5S — CID 5034747

IUPACN-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN4O5S/c1-32-19-9-8-14(11-18(19)27(30)31)21(29)26-22(33)25-17-7-3-6-16(12-17)24-20(28)13-4-2-5-15(23)10-13/h2-12H,1H3,(H,24,28)(H2,25,26,29,33)
InChIKeyUANZTONIXRVRNX-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.64
Rot. Bonds6

About N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide

N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 5034747) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID5034747
Molecular FormulaC22H17ClN4O5S
Molecular Weight484.92 g/mol
Exact Mass484.06
IUPAC NameN-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN4O5S/c1-32-19-9-8-14(11-18(19)27(30)31)21(29)26-22(33)25-17-7-3-6-16(12-17)24-20(28)13-4-2-5-15(23)10-13/h2-12H,1H3,(H,24,28)(H2,25,26,29,33)
InChIKeyUANZTONIXRVRNX-UHFFFAOYSA-N
XLogP4.64
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.64
H-Bond Donors ≤ 53
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

N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 5034747) is N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is UANZTONIXRVRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c1-32-19-9-8-14(11-18(19)27(30)31)21(29)26-22(33)25-17-7-3-6-16(12-17)24-20(28)13-4-2-5-15(23)10-13/h2-12H,1H3,(H,24,28)(H2,25,26,29,33).
What are the key properties of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 484.92 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 5034747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).