2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide

C14H16N2OS — CID 55057358

IUPAC2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC(C)c2ccco2)c1
InChIInChI=1S/C14H16N2OS/c1-9-5-6-11(14(15)18)12(8-9)16-10(2)13-4-3-7-17-13/h3-8,10,16H,1-2H3,(H2,15,18)
InChIKeySBCCSZVWFCZGGB-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.40
Rot. Bonds4

About 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide

2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide (PubChem CID 55057358) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
PubChem CID55057358
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC(C)c2ccco2)c1
InChIInChI=1S/C14H16N2OS/c1-9-5-6-11(14(15)18)12(8-9)16-10(2)13-4-3-7-17-13/h3-8,10,16H,1-2H3,(H2,15,18)
InChIKeySBCCSZVWFCZGGB-UHFFFAOYSA-N
XLogP3.40
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
CID 114017041
4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 62301253
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
CID 62302433
2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
CID 55079374
4-methyl-2-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 63292576
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
2,3-difluoro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 79838073
2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
CID 62309240
5-amino-3-chloro-2-[1-(furan-2-yl)ethylamino]benzamide
CID 107194018
2-fluoro-N-[1-(furan-2-yl)ethyl]aniline
CID 43194896

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide (CID 55057358) is 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(NC(C)c2ccco2)c1.
What is the InChIKey of 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide?
The InChIKey is SBCCSZVWFCZGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-5-6-11(14(15)18)12(8-9)16-10(2)13-4-3-7-17-13/h3-8,10,16H,1-2H3,(H2,15,18).
What are the key properties of 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide?
2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide has a molecular weight of 260.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 55057358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).