methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate

C15H20N2O3S — CID 2218779

IUPACmethyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate
SMILESCOC(=O)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)11-7-5-10(6-8-11)13(19)17-14(21)16-9-12(18)20-4/h5-8H,9H2,1-4H3,(H2,16,17,19,21)
InChIKeyIWJQLFCRZFAMSV-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate

methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate (PubChem CID 2218779) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate
PubChem CID2218779
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate
SMILESCOC(=O)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)11-7-5-10(6-8-11)13(19)17-14(21)16-9-12(18)20-4/h5-8H,9H2,1-4H3,(H2,16,17,19,21)
InChIKeyIWJQLFCRZFAMSV-UHFFFAOYSA-N
XLogP1.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate?
The IUPAC name of methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate (CID 2218779) is methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate.
What is the SMILES notation for methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate?
The canonical SMILES for methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate is COC(=O)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate?
The InChIKey is IWJQLFCRZFAMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,3)11-7-5-10(6-8-11)13(19)17-14(21)16-9-12(18)20-4/h5-8H,9H2,1-4H3,(H2,16,17,19,21).
What are the key properties of methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate?
methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate has a molecular weight of 308.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylbenzoyl)carbamothioylamino]acetate is sourced from PubChem (CID 2218779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).