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

C14H15BrN2OS2 — CID 3771523

IUPAC1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
SMILESS=C(NCCSCc1ccco1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2OS2/c15-11-3-5-12(6-4-11)17-14(19)16-7-9-20-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H2,16,17,19)
InChIKeyGAZFFIWSLXUPRB-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.26
Rot. Bonds6

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

1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 3771523) has the molecular formula C14H15BrN2OS2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
PubChem CID3771523
Molecular FormulaC14H15BrN2OS2
Molecular Weight371.33 g/mol
Exact Mass369.98
IUPAC Name1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
SMILESS=C(NCCSCc1ccco1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2OS2/c15-11-3-5-12(6-4-11)17-14(19)16-7-9-20-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H2,16,17,19)
InChIKeyGAZFFIWSLXUPRB-UHFFFAOYSA-N
XLogP4.26
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.26
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]urea
CID 74225838
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
CID 2447577
N-(4-bromophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 4279150
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100600348
1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 3518746
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100600406
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 5146775
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 11919337

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea (CID 3771523) is 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea is S=C(NCCSCc1ccco1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is GAZFFIWSLXUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS2/c15-11-3-5-12(6-4-11)17-14(19)16-7-9-20-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H2,16,17,19).
What are the key properties of 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea?
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 371.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 3771523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).