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

C16H16F2N2S2 — CID 100585640

IUPAC1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NCCSCc1ccccc1
InChIInChI=1S/C16H16F2N2S2/c17-13-7-4-8-14(18)15(13)20-16(21)19-9-10-22-11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21)
InChIKeyJOBYEBQJCMJYQL-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.18
Rot. Bonds6

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

1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea (PubChem CID 100585640) has the molecular formula C16H16F2N2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
PubChem CID100585640
Molecular FormulaC16H16F2N2S2
Molecular Weight338.45 g/mol
Exact Mass338.07
IUPAC Name1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NCCSCc1ccccc1
InChIInChI=1S/C16H16F2N2S2/c17-13-7-4-8-14(18)15(13)20-16(21)19-9-10-22-11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21)
InChIKeyJOBYEBQJCMJYQL-UHFFFAOYSA-N
XLogP4.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.18
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-diethylphenyl)thiourea
CID 3582035
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
CID 32965453

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea (CID 100585640) is 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea is Fc1cccc(F)c1NC(=S)NCCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea?
The InChIKey is JOBYEBQJCMJYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S2/c17-13-7-4-8-14(18)15(13)20-16(21)19-9-10-22-11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea?
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea has a molecular weight of 338.45 g/mol, XLogP of 4.18, 6 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-difluorophenyl)thiourea is sourced from PubChem (CID 100585640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).