3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide

C20H16ClN3O3S — CID 4940623

IUPAC3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O3S/c21-16-7-3-6-15(10-16)19(26)22-20(28)24-23-18(25)12-27-17-9-8-13-4-1-2-5-14(13)11-17/h1-11H,12H2,(H,23,25)(H2,22,24,26,28)
InChIKeyCXLBCJDNZXODMS-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.21
Rot. Bonds4

About 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide

3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide (PubChem CID 4940623) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
PubChem CID4940623
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
SMILESO=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O3S/c21-16-7-3-6-15(10-16)19(26)22-20(28)24-23-18(25)12-27-17-9-8-13-4-1-2-5-14(13)11-17/h1-11H,12H2,(H,23,25)(H2,22,24,26,28)
InChIKeyCXLBCJDNZXODMS-UHFFFAOYSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
3-bromo-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356074
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
3-iodo-N'-(2-naphthalen-2-yloxyacetyl)benzohydrazide
CID 3108609
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]cyclohexanecarboxamide
CID 4507619
N'-[2-(2,4-dichlorophenoxy)acetyl]-2-naphthalen-2-yloxyacetohydrazide
CID 4513496
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide (CID 4940623) is 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide is O=C(COc1ccc2ccccc2c1)NNC(=S)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide?
The InChIKey is CXLBCJDNZXODMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-16-7-3-6-15(10-16)19(26)22-20(28)24-23-18(25)12-27-17-9-8-13-4-1-2-5-14(13)11-17/h1-11H,12H2,(H,23,25)(H2,22,24,26,28).
What are the key properties of 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide?
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide has a molecular weight of 413.89 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4940623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).