1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

C16H16F2N2S2 — CID 17272333

IUPAC1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCc1ccc(SCCNC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H16F2N2S2/c1-11-2-4-15(5-3-11)22-7-6-19-16(21)20-14-9-12(17)8-13(18)10-14/h2-5,8-10H,6-7H2,1H3,(H2,19,20,21)
InChIKeyXVZYZPVQPJOFET-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.35
Rot. Bonds5

About 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 17272333) has the molecular formula C16H16F2N2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID17272333
Molecular FormulaC16H16F2N2S2
Molecular Weight338.45 g/mol
Exact Mass338.07
IUPAC Name1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCc1ccc(SCCNC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H16F2N2S2/c1-11-2-4-15(5-3-11)22-7-6-19-16(21)20-14-9-12(17)8-13(18)10-14/h2-5,8-10H,6-7H2,1H3,(H2,19,20,21)
InChIKeyXVZYZPVQPJOFET-UHFFFAOYSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.35
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-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
CID 17272332
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
CID 100585048
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3,5-difluorophenyl)-3-(3-methoxypropyl)thiourea
CID 17272351
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
3-(4-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 100530141
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9095240

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 17272333) is 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is Cc1ccc(SCCNC(=S)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is XVZYZPVQPJOFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S2/c1-11-2-4-15(5-3-11)22-7-6-19-16(21)20-14-9-12(17)8-13(18)10-14/h2-5,8-10H,6-7H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea has a molecular weight of 338.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 17272333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).