N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide

C22H18ClN5O2S — CID 4503742

IUPACN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1
InChIInChI=1S/C22H18ClN5O2S/c1-2-30-16-10-8-14(9-11-16)21(29)25-22(31)24-18-13-20-19(12-17(18)23)26-28(27-20)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H2,24,25,29,31)
InChIKeySAIACQBZPKIPOB-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.60
Rot. Bonds5

About N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 4503742) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
PubChem CID4503742
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC NameN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1
InChIInChI=1S/C22H18ClN5O2S/c1-2-30-16-10-8-14(9-11-16)21(29)25-22(31)24-18-13-20-19(12-17(18)23)26-28(27-20)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H2,24,25,29,31)
InChIKeySAIACQBZPKIPOB-UHFFFAOYSA-N
XLogP4.60
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
CID 17316941
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1324228
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4503555
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
N-[(2,6-dichlorophenyl)carbamothioyl]-4-ethoxybenzamide
CID 54785843
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1016675
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide (CID 4503742) is N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1.
What is the InChIKey of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is SAIACQBZPKIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-2-30-16-10-8-14(9-11-16)21(29)25-22(31)24-18-13-20-19(12-17(18)23)26-28(27-20)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H2,24,25,29,31).
What are the key properties of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide?
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 451.94 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 4503742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).