1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea

C17H18F2N2OS2 — CID 100755693

IUPAC1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
SMILESCOc1ccc(SCCCNC(=S)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C17H18F2N2OS2/c1-22-12-6-8-13(9-7-12)24-11-3-10-20-17(23)21-16-14(18)4-2-5-15(16)19/h2,4-9H,3,10-11H2,1H3,(H2,20,21,23)
InChIKeyVXRODZSCHILNMP-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.44
Rot. Bonds7

About 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea

1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea (PubChem CID 100755693) has the molecular formula C17H18F2N2OS2 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
PubChem CID100755693
Molecular FormulaC17H18F2N2OS2
Molecular Weight368.47 g/mol
Exact Mass368.08
IUPAC Name1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
SMILESCOc1ccc(SCCCNC(=S)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C17H18F2N2OS2/c1-22-12-6-8-13(9-7-12)24-11-3-10-20-17(23)21-16-14(18)4-2-5-15(16)19/h2,4-9H,3,10-11H2,1H3,(H2,20,21,23)
InChIKeyVXRODZSCHILNMP-UHFFFAOYSA-N
XLogP4.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)propyl]thiourea
CID 100677572
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755782
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea (CID 100755693) is 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea is COc1ccc(SCCCNC(=S)Nc2c(F)cccc2F)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
The InChIKey is VXRODZSCHILNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS2/c1-22-12-6-8-13(9-7-12)24-11-3-10-20-17(23)21-16-14(18)4-2-5-15(16)19/h2,4-9H,3,10-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea has a molecular weight of 368.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea is sourced from PubChem (CID 100755693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).