2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide

C14H16N2OS — CID 114017041

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

About 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide

2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide (PubChem CID 114017041) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
PubChem CID114017041
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(NC(C)c2ccco2)c(C(N)=S)c1
InChIInChI=1S/C14H16N2OS/c1-9-5-6-12(11(8-9)14(15)18)16-10(2)13-4-3-7-17-13/h3-8,10,16H,1-2H3,(H2,15,18)
InChIKeyOCRQPFQYTZSJJU-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]-4-methylbenzenecarbothioamide
CID 55057358
4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 62301253
5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 107929010
2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
CID 55079374
2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
CID 107928693
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
CID 107929284
2-(ethylamino)-N-[1-(furan-2-yl)ethyl]-5-methylbenzamide
CID 62509162
2-(2-carbamothioyl-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107929244
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107928719
1-N-[1-(furan-2-yl)ethyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43677033

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide (CID 114017041) is 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide is Cc1ccc(NC(C)c2ccco2)c(C(N)=S)c1.
What is the InChIKey of 2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide?
The InChIKey is OCRQPFQYTZSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-5-6-12(11(8-9)14(15)18)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]-5-methylbenzenecarbothioamide?
2-[1-(furan-2-yl)ethylamino]-5-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]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 114017041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).