3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid

C19H20N2O3S — CID 1327126

IUPAC3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H20N2O3S/c1-19(2,3)14-9-7-12(8-10-14)16(22)21-18(25)20-15-6-4-5-13(11-15)17(23)24/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,25)
InChIKeyGSFXMKKBKJAEJS-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.81
Rot. Bonds3

About 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 1327126) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID1327126
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H20N2O3S/c1-19(2,3)14-9-7-12(8-10-14)16(22)21-18(25)20-15-6-4-5-13(11-15)17(23)24/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,25)
InChIKeyGSFXMKKBKJAEJS-UHFFFAOYSA-N
XLogP3.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.81
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

N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 70694456
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid (CID 1327126) is 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is GSFXMKKBKJAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-19(2,3)14-9-7-12(8-10-14)16(22)21-18(25)20-15-6-4-5-13(11-15)17(23)24/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid?
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1327126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).