1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea

C14H14BrFN2OS2 — CID 3713412

IUPAC1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
SMILESFc1ccc(NC(=S)NCCSCc2ccco2)c(Br)c1
InChIInChI=1S/C14H14BrFN2OS2/c15-12-8-10(16)3-4-13(12)18-14(20)17-5-7-21-9-11-2-1-6-19-11/h1-4,6,8H,5,7,9H2,(H2,17,18,20)
InChIKeyHJKYBMKTAOFRRH-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.40
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea

1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 3713412) has the molecular formula C14H14BrFN2OS2 and a molecular weight of 389.32 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
PubChem CID3713412
Molecular FormulaC14H14BrFN2OS2
Molecular Weight389.32 g/mol
Exact Mass387.97
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
SMILESFc1ccc(NC(=S)NCCSCc2ccco2)c(Br)c1
InChIInChI=1S/C14H14BrFN2OS2/c15-12-8-10(16)3-4-13(12)18-14(20)17-5-7-21-9-11-2-1-6-19-11/h1-4,6,8H,5,7,9H2,(H2,17,18,20)
InChIKeyHJKYBMKTAOFRRH-UHFFFAOYSA-N
XLogP4.40
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.40
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-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3771523
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
CID 2447577
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100600348
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 74225838
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
CID 18113807
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100600406

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea (CID 3713412) is 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea is Fc1ccc(NC(=S)NCCSCc2ccco2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is HJKYBMKTAOFRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2OS2/c15-12-8-10(16)3-4-13(12)18-14(20)17-5-7-21-9-11-2-1-6-19-11/h1-4,6,8H,5,7,9H2,(H2,17,18,20).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 389.32 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 3713412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).