3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide

C29H27N5O3S — CID 21167931

IUPAC3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1
InChIInChI=1S/C29H27N5O3S/c1-4-36-21-14-20(15-22(16-21)37-5-2)28(35)31-29(38)30-24-17-26-25(13-18(24)3)32-34(33-26)27-12-8-10-19-9-6-7-11-23(19)27/h6-17H,4-5H2,1-3H3,(H2,30,31,35,38)
InChIKeySIONCUHCUADQKF-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.81
Rot. Bonds7

About 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide

3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide (PubChem CID 21167931) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
PubChem CID21167931
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC Name3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1
InChIInChI=1S/C29H27N5O3S/c1-4-36-21-14-20(15-22(16-21)37-5-2)28(35)31-29(38)30-24-17-26-25(13-18(24)3)32-34(33-26)27-12-8-10-19-9-6-7-11-23(19)27/h6-17H,4-5H2,1-3H3,(H2,30,31,35,38)
InChIKeySIONCUHCUADQKF-UHFFFAOYSA-N
XLogP5.81
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 23096867
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245
N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1324228
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17314524
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2,2-diphenylacetamide
CID 23096402
5-chloro-2-methoxy-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 22781544
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228

Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide (CID 21167931) is 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide is CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)c1.
What is the InChIKey of 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
The InChIKey is SIONCUHCUADQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-4-36-21-14-20(15-22(16-21)37-5-2)28(35)31-29(38)30-24-17-26-25(13-18(24)3)32-34(33-26)27-12-8-10-19-9-6-7-11-23(19)27/h6-17H,4-5H2,1-3H3,(H2,30,31,35,38).
What are the key properties of 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide?
3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide has a molecular weight of 525.63 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 21167931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).