1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea

C19H23FN2OS2 — CID 100699018

IUPAC1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESCCOc1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1
InChIInChI=1S/C19H23FN2OS2/c1-2-23-18-6-3-5-17(13-18)22-19(24)21-11-4-12-25-14-15-7-9-16(20)10-8-15/h3,5-10,13H,2,4,11-12,14H2,1H3,(H2,21,22,24)
InChIKeyCESXVNAQXOXUNE-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.83
Rot. Bonds9

About 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea

1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100699018) has the molecular formula C19H23FN2OS2 and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100699018
Molecular FormulaC19H23FN2OS2
Molecular Weight378.54 g/mol
Exact Mass378.12
IUPAC Name1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESCCOc1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1
InChIInChI=1S/C19H23FN2OS2/c1-2-23-18-6-3-5-17(13-18)22-19(24)21-11-4-12-25-14-15-7-9-16(20)10-8-15/h3,5-10,13H,2,4,11-12,14H2,1H3,(H2,21,22,24)
InChIKeyCESXVNAQXOXUNE-UHFFFAOYSA-N
XLogP4.83
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.83
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-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100693726
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea (CID 100699018) is 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea is CCOc1cccc(NC(=S)NCCCSCc2ccc(F)cc2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is CESXVNAQXOXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2OS2/c1-2-23-18-6-3-5-17(13-18)22-19(24)21-11-4-12-25-14-15-7-9-16(20)10-8-15/h3,5-10,13H,2,4,11-12,14H2,1H3,(H2,21,22,24).
What are the key properties of 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 378.54 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100699018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).