5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide

C14H15BrN2OS — CID 114891439

IUPAC5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
SMILESCCN(Cc1ccco1)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H15BrN2OS/c1-2-17(9-11-4-3-7-18-11)13-6-5-10(15)8-12(13)14(16)19/h3-8H,2,9H2,1H3,(H2,16,19)
InChIKeyLIXXKNCXTDBXRT-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.70
Rot. Bonds5

About 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide

5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide (PubChem CID 114891439) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
PubChem CID114891439
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
SMILESCCN(Cc1ccco1)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H15BrN2OS/c1-2-17(9-11-4-3-7-18-11)13-6-5-10(15)8-12(13)14(16)19/h3-8H,2,9H2,1H3,(H2,16,19)
InChIKeyLIXXKNCXTDBXRT-UHFFFAOYSA-N
XLogP3.70
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
CID 63673700
2-[ethyl(furan-2-ylmethyl)amino]-4-methylbenzenecarbothioamide
CID 62302429
3-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carbothioamide
CID 113269575
5-fluoro-2-[furan-2-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63673360
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037
ethyl 5-amino-2-[ethyl(furan-2-ylmethyl)amino]benzoate
CID 61421320
3-(aminomethyl)-5-bromo-N-ethyl-N-(furan-2-ylmethyl)aniline
CID 102813620
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
4-(aminomethyl)-2-chloro-N-ethyl-N-(furan-2-ylmethyl)aniline
CID 63087512
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide (CID 114891439) is 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide is CCN(Cc1ccco1)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is LIXXKNCXTDBXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-2-17(9-11-4-3-7-18-11)13-6-5-10(15)8-12(13)14(16)19/h3-8H,2,9H2,1H3,(H2,16,19).
What are the key properties of 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide?
5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 339.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).