1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea

C18H20F2N2S2 — CID 100694548

IUPAC1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
SMILESCc1cccc(CSCCCNC(=S)Nc2c(F)cccc2F)c1
InChIInChI=1S/C18H20F2N2S2/c1-13-5-2-6-14(11-13)12-24-10-4-9-21-18(23)22-17-15(19)7-3-8-16(17)20/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,21,22,23)
InChIKeyDJGXRSBGBPUQRR-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.88
Rot. Bonds7

About 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea

1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100694548) has the molecular formula C18H20F2N2S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
PubChem CID100694548
Molecular FormulaC18H20F2N2S2
Molecular Weight366.50 g/mol
Exact Mass366.10
IUPAC Name1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
SMILESCc1cccc(CSCCCNC(=S)Nc2c(F)cccc2F)c1
InChIInChI=1S/C18H20F2N2S2/c1-13-5-2-6-14(11-13)12-24-10-4-9-21-18(23)22-17-15(19)7-3-8-16(17)20/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,21,22,23)
InChIKeyDJGXRSBGBPUQRR-UHFFFAOYSA-N
XLogP4.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.88
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-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100694071
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755693
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea (CID 100694548) is 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea is Cc1cccc(CSCCCNC(=S)Nc2c(F)cccc2F)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is DJGXRSBGBPUQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2S2/c1-13-5-2-6-14(11-13)12-24-10-4-9-21-18(23)22-17-15(19)7-3-8-16(17)20/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea?
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 366.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100694548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).