N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide

C31H23N5O2S — CID 17314524

IUPACN-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H23N5O2S/c37-30(23-12-6-13-25(18-23)38-20-21-8-2-1-3-9-21)33-31(39)32-24-16-17-27-28(19-24)35-36(34-27)29-15-7-11-22-10-4-5-14-26(22)29/h1-19H,20H2,(H2,32,33,37,39)
InChIKeyQQAXYZBITBFMLC-UHFFFAOYSA-N
MW529.63 g/mol
LogP6.28
Rot. Bonds6

About N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide

N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17314524) has the molecular formula C31H23N5O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17314524
Molecular FormulaC31H23N5O2S
Molecular Weight529.63 g/mol
Exact Mass529.16
IUPAC NameN-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H23N5O2S/c37-30(23-12-6-13-25(18-23)38-20-21-8-2-1-3-9-21)33-31(39)32-24-16-17-27-28(19-24)35-36(34-27)29-15-7-11-22-10-4-5-14-26(22)29/h1-19H,20H2,(H2,32,33,37,39)
InChIKeyQQAXYZBITBFMLC-UHFFFAOYSA-N
XLogP6.28
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.28
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-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567

Frequently Asked Questions

What is the IUPAC name of N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide (CID 17314524) is N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is QQAXYZBITBFMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2S/c37-30(23-12-6-13-25(18-23)38-20-21-8-2-1-3-9-21)33-31(39)32-24-16-17-27-28(19-24)35-36(34-27)29-15-7-11-22-10-4-5-14-26(22)29/h1-19H,20H2,(H2,32,33,37,39).
What are the key properties of N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 529.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17314524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).