2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide

C14H17N3OS — CID 61422717

IUPAC2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(C)Cc2ccoc2)n1
InChIInChI=1S/C14H17N3OS/c1-9-6-10(2)16-14(12(9)13(15)19)17(3)7-11-4-5-18-8-11/h4-6,8H,7H2,1-3H3,(H2,15,19)
InChIKeyKPRXHFNIOMYDSF-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.56
Rot. Bonds4

About 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide

2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 61422717) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID61422717
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(C)Cc2ccoc2)n1
InChIInChI=1S/C14H17N3OS/c1-9-6-10(2)16-14(12(9)13(15)19)17(3)7-11-4-5-18-8-11/h4-6,8H,7H2,1-3H3,(H2,15,19)
InChIKeyKPRXHFNIOMYDSF-UHFFFAOYSA-N
XLogP2.56
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide (CID 61422717) is 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N(C)Cc2ccoc2)n1.
What is the InChIKey of 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is KPRXHFNIOMYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9-6-10(2)16-14(12(9)13(15)19)17(3)7-11-4-5-18-8-11/h4-6,8H,7H2,1-3H3,(H2,15,19).
What are the key properties of 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 61422717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).