3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate

C20H26N4O2S2 — CID 56836305

IUPAC3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
SMILESCOCCOc1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1
InChIInChI=1S/C20H26N4O2S2/c1-25-12-13-26-18-10-8-17(9-11-18)24-20(22)28-15-5-14-27-19(21)23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3,(H2,21,23)(H2,22,24)
InChIKeyNECYYQJKZUYOKD-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.16
Rot. Bonds10

About 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate

3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate (PubChem CID 56836305) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Name3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
PubChem CID56836305
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
SMILESCOCCOc1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1
InChIInChI=1S/C20H26N4O2S2/c1-25-12-13-26-18-10-8-17(9-11-18)24-20(22)28-15-5-14-27-19(21)23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3,(H2,21,23)(H2,22,24)
InChIKeyNECYYQJKZUYOKD-UHFFFAOYSA-N
XLogP4.16
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]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

3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
CID 56836457
4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide
CID 54605449
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161

Frequently Asked Questions

What is the IUPAC name of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate?
The IUPAC name of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate (CID 56836305) is 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate?
The canonical SMILES for 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate is COCCOc1ccc(/N=C(/N)SCCCS/C(N)=N/c2ccccc2)cc1.
What is the InChIKey of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate?
The InChIKey is NECYYQJKZUYOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-25-12-13-26-18-10-8-17(9-11-18)24-20(22)28-15-5-14-27-19(21)23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3,(H2,21,23)(H2,22,24).
What are the key properties of 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate?
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate has a molecular weight of 418.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 56836305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).