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

C20H21N2O3S- — CID 6980514

IUPAC3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O3S/c1-12-5-6-14(18(24)25)11-16(12)21-19(26)22-17(23)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,24,25)(H2,21,22,23,26)/p-1
InChIKeyUCRKYRQVLPYUMP-UHFFFAOYSA-M
MW369.47 g/mol
LogP2.78
Rot. Bonds3

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

3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate (PubChem CID 6980514) has the molecular formula C20H21N2O3S- and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Name3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
PubChem CID6980514
Molecular FormulaC20H21N2O3S-
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22N2O3S/c1-12-5-6-14(18(24)25)11-16(12)21-19(26)22-17(23)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,24,25)(H2,21,22,23,26)/p-1
InChIKeyUCRKYRQVLPYUMP-UHFFFAOYSA-M
XLogP2.78
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.78
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]benzoate
CID 6980482
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
CID 2294131
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1346607
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371643
N-[(4-amino-2-bromophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 91673952
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate?
The IUPAC name of 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate (CID 6980514) is 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate?
The InChIKey is UCRKYRQVLPYUMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O3S/c1-12-5-6-14(18(24)25)11-16(12)21-19(26)22-17(23)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,24,25)(H2,21,22,23,26)/p-1.
What are the key properties of 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate?
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate has a molecular weight of 369.47 g/mol, XLogP of 2.78, 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]-4-methylbenzoate is sourced from PubChem (CID 6980514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).