ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate

C15H24N4OS2 — CID 23525752

IUPACethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCS/C(N)=N/C(=S)Nc1ccc(OCC(C)N(C)C)cc1
InChIInChI=1S/C15H24N4OS2/c1-5-22-14(16)18-15(21)17-12-6-8-13(9-7-12)20-10-11(2)19(3)4/h6-9,11H,5,10H2,1-4H3,(H3,16,17,18,21)
InChIKeyQQNTXUBCFBRQJV-UHFFFAOYSA-N
MW340.52 g/mol
LogP2.78
Rot. Bonds6

About ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate

ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 23525752) has the molecular formula C15H24N4OS2 and a molecular weight of 340.52 g/mol. Its IUPAC name is ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID23525752
Molecular FormulaC15H24N4OS2
Molecular Weight340.52 g/mol
Exact Mass340.14
IUPAC Nameethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCS/C(N)=N/C(=S)Nc1ccc(OCC(C)N(C)C)cc1
InChIInChI=1S/C15H24N4OS2/c1-5-22-14(16)18-15(21)17-12-6-8-13(9-7-12)20-10-11(2)19(3)4/h6-9,11H,5,10H2,1-4H3,(H3,16,17,18,21)
InChIKeyQQNTXUBCFBRQJV-UHFFFAOYSA-N
XLogP2.78
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate 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

(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830477
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene
CID 142830647
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159693098
2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830562
(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830589
bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830572
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
[4-(2,2-difluoroethoxy)phenyl]thiourea
CID 169358688
tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
CID 142830504
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate (CID 23525752) is ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate is CCS/C(N)=N/C(=S)Nc1ccc(OCC(C)N(C)C)cc1.
What is the InChIKey of ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is QQNTXUBCFBRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS2/c1-5-22-14(16)18-15(21)17-12-6-8-13(9-7-12)20-10-11(2)19(3)4/h6-9,11H,5,10H2,1-4H3,(H3,16,17,18,21).
What are the key properties of ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 340.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 23525752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).