methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate

C15H22N2O2S — CID 899587

IUPACmethyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCCC(C)C)cc1
InChIInChI=1S/C15H22N2O2S/c1-11(2)8-9-16-15(20)17-13-6-4-12(5-7-13)10-14(18)19-3/h4-7,11H,8-10H2,1-3H3,(H2,16,17,20)
InChIKeyAHHZNFBVFNVTLJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate (PubChem CID 899587) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate
PubChem CID899587
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCCC(C)C)cc1
InChIInChI=1S/C15H22N2O2S/c1-11(2)8-9-16-15(20)17-13-6-4-12(5-7-13)10-14(18)19-3/h4-7,11H,8-10H2,1-3H3,(H2,16,17,20)
InChIKeyAHHZNFBVFNVTLJ-UHFFFAOYSA-N
XLogP2.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate 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

Alminoprofen
CID 2097
Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
Methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate
CID 2003556
2-[4-(Dimethylcarbamoylamino)phenyl]propanoic acid
CID 139597591
Methyl 2-[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]acetate
CID 1298704
Methyl {4-[({[4-(aminosulfonyl)benzyl]amino}carbonothioyl)amino]phenyl}acetate
CID 1825546
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
Methyl 3-(propan-2-ylcarbamothioylamino)benzoate
CID 730719
Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3096010
(alphaS)-alpha-Methyl-4-((2-methyl-2-propen-1-yl)amino)benzeneacetic acid
CID 69305006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate (CID 899587) is methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCCC(C)C)cc1.
What is the InChIKey of methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate?
The InChIKey is AHHZNFBVFNVTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)8-9-16-15(20)17-13-6-4-12(5-7-13)10-14(18)19-3/h4-7,11H,8-10H2,1-3H3,(H2,16,17,20).
What are the key properties of methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate has a molecular weight of 294.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methylbutylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 899587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).