4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide

C15H18N2OS — CID 62301253

IUPAC4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC(C)c2ccc(C)o2)c1
InChIInChI=1S/C15H18N2OS/c1-9-4-6-12(15(16)19)13(8-9)17-11(3)14-7-5-10(2)18-14/h4-8,11,17H,1-3H3,(H2,16,19)
InChIKeyJKWLRIYLBIYFDP-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.70
Rot. Bonds4

About 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide

4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 62301253) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
PubChem CID62301253
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC(C)c2ccc(C)o2)c1
InChIInChI=1S/C15H18N2OS/c1-9-4-6-12(15(16)19)13(8-9)17-11(3)14-7-5-10(2)18-14/h4-8,11,17H,1-3H3,(H2,16,19)
InChIKeyJKWLRIYLBIYFDP-UHFFFAOYSA-N
XLogP3.70
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.70
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
2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 107934691
2,5-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43196557
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
CID 62302433
2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
CID 114017041
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
6-[1-(5-methylfuran-2-yl)ethylamino]pyridine-3-carbothioamide
CID 54958448
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
4-methyl-2-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 63292576
methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43680654
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide (CID 62301253) is 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NC(C)c2ccc(C)o2)c1.
What is the InChIKey of 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is JKWLRIYLBIYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-9-4-6-12(15(16)19)13(8-9)17-11(3)14-7-5-10(2)18-14/h4-8,11,17H,1-3H3,(H2,16,19).
What are the key properties of 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 274.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62301253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).