4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide

C14H17N3OS — CID 63880713

IUPAC4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
SMILESCc1occc1CN(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H17N3OS/c1-10-12(4-6-18-10)9-17(2)8-11-3-5-16-13(7-11)14(15)19/h3-7H,8-9H2,1-2H3,(H2,15,19)
InChIKeyOVBFEVYNUTXVAL-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.25
Rot. Bonds5

About 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide

4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide (PubChem CID 63880713) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
PubChem CID63880713
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
SMILESCc1occc1CN(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H17N3OS/c1-10-12(4-6-18-10)9-17(2)8-11-3-5-16-13(7-11)14(15)19/h3-7H,8-9H2,1-2H3,(H2,15,19)
InChIKeyOVBFEVYNUTXVAL-UHFFFAOYSA-N
XLogP2.25
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
[4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]phenyl]methanamine
CID 61426662
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
CID 61426758
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107546796
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide (CID 63880713) is 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide is Cc1occc1CN(C)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
The InChIKey is OVBFEVYNUTXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-12(4-6-18-10)9-17(2)8-11-3-5-16-13(7-11)14(15)19/h3-7H,8-9H2,1-2H3,(H2,15,19).
What are the key properties of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).