1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea

C19H20ClFN2OS2 — CID 100606046

IUPAC1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1
InChIInChI=1S/C19H20ClFN2OS2/c1-2-10-24-15-6-3-5-14(12-15)23-19(25)22-9-11-26-13-16-17(20)7-4-8-18(16)21/h2-8,12H,1,9-11,13H2,(H2,22,23,25)
InChIKeyDBYPLLXXEFTDGI-UHFFFAOYSA-N
MW410.97 g/mol
LogP5.26
Rot. Bonds9

About 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100606046) has the molecular formula C19H20ClFN2OS2 and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100606046
Molecular FormulaC19H20ClFN2OS2
Molecular Weight410.97 g/mol
Exact Mass410.07
IUPAC Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1
InChIInChI=1S/C19H20ClFN2OS2/c1-2-10-24-15-6-3-5-14(12-15)23-19(25)22-9-11-26-13-16-17(20)7-4-8-18(16)21/h2-8,12H,1,9-11,13H2,(H2,22,23,25)
InChIKeyDBYPLLXXEFTDGI-UHFFFAOYSA-N
XLogP5.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100600348
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100693726
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate
CID 100605757
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100606046) is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is DBYPLLXXEFTDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2OS2/c1-2-10-24-15-6-3-5-14(12-15)23-19(25)22-9-11-26-13-16-17(20)7-4-8-18(16)21/h2-8,12H,1,9-11,13H2,(H2,22,23,25).
What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 410.97 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100606046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).