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

C14H22N4OS2 — CID 23525751

IUPACethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCS/C(N)=N/C(=S)Nc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C14H22N4OS2/c1-4-21-13(15)17-14(20)16-11-5-7-12(8-6-11)19-10-9-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,20)
InChIKeyQZTDQDKQTYPDSF-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.39
Rot. Bonds6

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

ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 23525751) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID23525751
Molecular FormulaC14H22N4OS2
Molecular Weight326.49 g/mol
Exact Mass326.12
IUPAC Nameethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCS/C(N)=N/C(=S)Nc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C14H22N4OS2/c1-4-21-13(15)17-14(20)16-11-5-7-12(8-6-11)19-10-9-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,20)
InChIKeyQZTDQDKQTYPDSF-UHFFFAOYSA-N
XLogP2.39
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.39
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
tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
CID 142830504
(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830477
(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830589
2-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpentanamide
CID 60928090
3-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]propanamide
CID 54862434
[4-[2-(dimethylamino)ethoxy]anilino]urea
CID 144637882
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentanamide
CID 87006868
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
4-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]butanamide
CID 54862447
(2R)-2-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-methylbutanamide
CID 79013043

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate (CID 23525751) is ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate is CCS/C(N)=N/C(=S)Nc1ccc(OCCN(C)C)cc1.
What is the InChIKey of ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is QZTDQDKQTYPDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-4-21-13(15)17-14(20)16-11-5-7-12(8-6-11)19-10-9-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,20).
What are the key properties of ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate?
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 326.49 g/mol, XLogP of 2.39, 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)ethoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 23525751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).