2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid

C20H16N2O3S — CID 28687471

IUPAC2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H16N2O3S/c23-18(24)11-13-5-9-17(10-6-13)21-20(26)22-19(25)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12H,11H2,(H,23,24)(H2,21,22,25,26)
InChIKeyVRKYSEDKDXTOLD-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.59
Rot. Bonds4

About 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid

2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid (PubChem CID 28687471) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
PubChem CID28687471
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H16N2O3S/c23-18(24)11-13-5-9-17(10-6-13)21-20(26)22-19(25)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12H,11H2,(H,23,24)(H2,21,22,25,26)
InChIKeyVRKYSEDKDXTOLD-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28687153
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
2-[4-[(2-naphthalen-2-ylacetyl)amino]phenyl]acetic acid
CID 6461297
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 21216609
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
CID 28688595
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208

Frequently Asked Questions

What is the IUPAC name of 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid (CID 28687471) is 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid?
The InChIKey is VRKYSEDKDXTOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c23-18(24)11-13-5-9-17(10-6-13)21-20(26)22-19(25)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12H,11H2,(H,23,24)(H2,21,22,25,26).
What are the key properties of 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid?
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid has a molecular weight of 364.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid is sourced from PubChem (CID 28687471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).