3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid

C19H14N2O3S — CID 802651

IUPAC3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C19H14N2O3S/c22-17(14-9-8-12-4-1-2-5-13(12)10-14)21-19(25)20-16-7-3-6-15(11-16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)
InChIKeyFRUADTBKQPYITD-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.66
Rot. Bonds3

About 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid

3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid (PubChem CID 802651) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid
PubChem CID802651
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C19H14N2O3S/c22-17(14-9-8-12-4-1-2-5-13(12)10-14)21-19(25)20-16-7-3-6-15(11-16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)
InChIKeyFRUADTBKQPYITD-UHFFFAOYSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.66
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

Naptalam
CID 8594
4-[(1-Naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid
CID 307406
4-[[(1-Naphthalenylamino)carbonyl]amino]benzoic acid
CID 302853
2-(2-Naphthamido)benzoic acid
CID 13707619
3-({[(2,2-Dimethylpropanoyl)amino]carbonothioyl}amino)benzoic acid
CID 890171
2-[3-(Naphthalene-2-carbonyl)-thioureido]-benzoic acid
CID 951453
3-(Naphthalen-1-ylcarbamoylamino)benzoic acid
CID 2811510
N-[[3-(hydroxymethyl)anilino]-sulfanylidenemethyl]-4-phenylbenzamide
CID 1014365
3-(3-([1,1'-Biphenyl]-4-carbonyl)thioureido)benzoic acid
CID 1327076
2-(3-(6-Aminonaphthalen-2-yl)propanamido)benzoic acid
CID 11638560
3-[(3-Phenylbenzoyl)amino]benzoic acid
CID 57652677
2,4-Dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
CID 118191081

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid (CID 802651) is 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is FRUADTBKQPYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-17(14-9-8-12-4-1-2-5-13(12)10-14)21-19(25)20-16-7-3-6-15(11-16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 802651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).