N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide

C21H16N6O3S — CID 1339443

IUPACN-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C21H16N6O3S/c1-13-6-9-15(10-7-13)26-24-17-11-8-14(12-18(17)25-26)22-21(31)23-20(28)16-4-2-3-5-19(16)27(29)30/h2-12H,1H3,(H2,22,23,28,31)
InChIKeyGTZYLFSGHDGXFM-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.76
Rot. Bonds4

About N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide

N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide (PubChem CID 1339443) has the molecular formula C21H16N6O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
PubChem CID1339443
Molecular FormulaC21H16N6O3S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC NameN-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C21H16N6O3S/c1-13-6-9-15(10-7-13)26-24-17-11-8-14(12-18(17)25-26)22-21(31)23-20(28)16-4-2-3-5-19(16)27(29)30/h2-12H,1H3,(H2,22,23,28,31)
InChIKeyGTZYLFSGHDGXFM-UHFFFAOYSA-N
XLogP3.76
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
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

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
CID 3117240
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide (CID 1339443) is N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide is Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1.
What is the InChIKey of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is GTZYLFSGHDGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S/c1-13-6-9-15(10-7-13)26-24-17-11-8-14(12-18(17)25-26)22-21(31)23-20(28)16-4-2-3-5-19(16)27(29)30/h2-12H,1H3,(H2,22,23,28,31).
What are the key properties of N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide?
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 432.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 1339443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).