3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid

C19H19ClN2O4S — CID 4506174

IUPAC3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C19H19ClN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-10-13(18(24)25)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyVEPLCAVJKLFDKC-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.34
Rot. Bonds6

About 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid (PubChem CID 4506174) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
PubChem CID4506174
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C19H19ClN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-10-13(18(24)25)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyVEPLCAVJKLFDKC-UHFFFAOYSA-N
XLogP4.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid
CID 28673178
4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
CID 17141586
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 28673203
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid (CID 4506174) is 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)c1.
What is the InChIKey of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
The InChIKey is VEPLCAVJKLFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-10-13(18(24)25)7-8-15(16)20/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid?
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid has a molecular weight of 406.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 4506174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).