N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide

C14H21N3O2S — CID 115356340

IUPACN-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
SMILESCOc1ccc(C(N)=S)c(NCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)17-12(18)8-16-11-7-9(19-4)5-6-10(11)13(15)20/h5-7,16H,8H2,1-4H3,(H2,15,20)(H,17,18)
InChIKeyQAGUWIIWMDPHSI-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.66
Rot. Bonds5

About N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide

N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide (PubChem CID 115356340) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
PubChem CID115356340
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
SMILESCOc1ccc(C(N)=S)c(NCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)17-12(18)8-16-11-7-9(19-4)5-6-10(11)13(15)20/h5-7,16H,8H2,1-4H3,(H2,15,20)(H,17,18)
InChIKeyQAGUWIIWMDPHSI-UHFFFAOYSA-N
XLogP1.66
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
N-carbamoyl-2-(5-methoxy-2-methylanilino)acetamide
CID 113256460
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]-4-methoxybenzamide
CID 10385537
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide?
The IUPAC name of N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide (CID 115356340) is N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide is COc1ccc(C(N)=S)c(NCC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide?
The InChIKey is QAGUWIIWMDPHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)17-12(18)8-16-11-7-9(19-4)5-6-10(11)13(15)20/h5-7,16H,8H2,1-4H3,(H2,15,20)(H,17,18).
What are the key properties of N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide?
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide has a molecular weight of 295.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide is sourced from PubChem (CID 115356340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).