3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate

C19H19N2O3S- — CID 6980482

IUPAC3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
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)/p-1
InChIKeyGSFXMKKBKJAEJS-UHFFFAOYSA-M
MW355.44 g/mol
LogP2.47
Rot. Bonds3

About 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate (PubChem CID 6980482) has the molecular formula C19H19N2O3S- and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
PubChem CID6980482
Molecular FormulaC19H19N2O3S-
Molecular Weight355.44 g/mol
Exact Mass355.11
IUPAC Name3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
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)/p-1
InChIKeyGSFXMKKBKJAEJS-UHFFFAOYSA-M
XLogP2.47
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 70694456
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate (CID 6980482) is 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate 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]benzoate?
The InChIKey is GSFXMKKBKJAEJS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate?
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 6980482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).