1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea

C20H26N2S2 — CID 3582035

IUPAC1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCCSCc1ccccc1
InChIInChI=1S/C20H26N2S2/c1-3-17-11-8-12-18(4-2)19(17)22-20(23)21-13-14-24-15-16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyZMJDTHUWAWWCEH-UHFFFAOYSA-N
MW358.58 g/mol
LogP5.03
Rot. Bonds8

About 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea

1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea (PubChem CID 3582035) has the molecular formula C20H26N2S2 and a molecular weight of 358.58 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
PubChem CID3582035
Molecular FormulaC20H26N2S2
Molecular Weight358.58 g/mol
Exact Mass358.15
IUPAC Name1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCCSCc1ccccc1
InChIInChI=1S/C20H26N2S2/c1-3-17-11-8-12-18(4-2)19(17)22-20(23)21-13-14-24-15-16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyZMJDTHUWAWWCEH-UHFFFAOYSA-N
XLogP5.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
CID 4829930
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8559751
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
(2R)-N-(2-benzylsulfanylethyl)-2-[(2-phenylacetyl)amino]pentanamide
CID 95767147
1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea
CID 3669513

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea (CID 3582035) is 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea is CCc1cccc(CC)c1NC(=S)NCCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea?
The InChIKey is ZMJDTHUWAWWCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S2/c1-3-17-11-8-12-18(4-2)19(17)22-20(23)21-13-14-24-15-16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea?
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea has a molecular weight of 358.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea is sourced from PubChem (CID 3582035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).