3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

C18H16Cl2N2O4S — CID 50849870

IUPAC3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N2O4S/c1-9(2)26-12-5-3-10(4-6-12)16(23)22-18(27)21-15-13(19)7-11(17(24)25)8-14(15)20/h3-9H,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyUQMVIXPNYSYRDN-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.61
Rot. Bonds5

About 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 50849870) has the molecular formula C18H16Cl2N2O4S and a molecular weight of 427.31 g/mol. Its IUPAC name is 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID50849870
Molecular FormulaC18H16Cl2N2O4S
Molecular Weight427.31 g/mol
Exact Mass426.02
IUPAC Name3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N2O4S/c1-9(2)26-12-5-3-10(4-6-12)16(23)22-18(27)21-15-13(19)7-11(17(24)25)8-14(15)20/h3-9H,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyUQMVIXPNYSYRDN-UHFFFAOYSA-N
XLogP4.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.61
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

3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
4-propan-2-yloxy-N-[(2,4,6-trichloroanilino)carbamothioyl]benzamide
CID 21231494
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 23741480
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17116179
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (CID 50849870) is 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is CC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1.
What is the InChIKey of 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is UQMVIXPNYSYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S/c1-9(2)26-12-5-3-10(4-6-12)16(23)22-18(27)21-15-13(19)7-11(17(24)25)8-14(15)20/h3-9H,1-2H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 427.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 50849870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).