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

C22H38N4OS2 — CID 142830477

IUPAC(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCCCC(C)(CC)CS/C(N)=N/C(=S)Nc1ccc(OCC(C)N(C)C)cc1
InChIInChI=1S/C22H38N4OS2/c1-7-9-14-22(4,8-2)16-29-20(23)25-21(28)24-18-10-12-19(13-11-18)27-15-17(3)26(5)6/h10-13,17H,7-9,14-16H2,1-6H3,(H3,23,24,25,28)
InChIKeyZJNQFOJNEVFASB-UHFFFAOYSA-N
MW438.71 g/mol
LogP5.37
Rot. Bonds11

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

(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142830477) has the molecular formula C22H38N4OS2 and a molecular weight of 438.71 g/mol. Its IUPAC name is (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142830477
Molecular FormulaC22H38N4OS2
Molecular Weight438.71 g/mol
Exact Mass438.25
IUPAC Name(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCCCC(C)(CC)CS/C(N)=N/C(=S)Nc1ccc(OCC(C)N(C)C)cc1
InChIInChI=1S/C22H38N4OS2/c1-7-9-14-22(4,8-2)16-29-20(23)25-21(28)24-18-10-12-19(13-11-18)27-15-17(3)26(5)6/h10-13,17H,7-9,14-16H2,1-6H3,(H3,23,24,25,28)
InChIKeyZJNQFOJNEVFASB-UHFFFAOYSA-N
XLogP5.37
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.37
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'}

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Related Compounds

ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525752
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
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
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
[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
bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830572
(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830589
[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
N-(4-butoxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820404
[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 157094533

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate (CID 142830477) is (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate is CCCCC(C)(CC)CS/C(N)=N/C(=S)Nc1ccc(OCC(C)N(C)C)cc1.
What is the InChIKey of (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is ZJNQFOJNEVFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4OS2/c1-7-9-14-22(4,8-2)16-29-20(23)25-21(28)24-18-10-12-19(13-11-18)27-15-17(3)26(5)6/h10-13,17H,7-9,14-16H2,1-6H3,(H3,23,24,25,28).
What are the key properties of (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 438.71 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142830477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).