5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide

C13H13N3O2S — CID 63749387

IUPAC5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(C(N)=S)cn2)o1
InChIInChI=1S/C13H13N3O2S/c1-8-2-4-10(18-8)7-16-13(17)11-5-3-9(6-15-11)12(14)19/h2-6H,7H2,1H3,(H2,14,19)(H,16,17)
InChIKeyUTCUXEXNPNTEAX-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.55
Rot. Bonds4

About 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide

5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 63749387) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
PubChem CID63749387
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(C(N)=S)cn2)o1
InChIInChI=1S/C13H13N3O2S/c1-8-2-4-10(18-8)7-16-13(17)11-5-3-9(6-15-11)12(14)19/h2-6H,7H2,1H3,(H2,14,19)(H,16,17)
InChIKeyUTCUXEXNPNTEAX-UHFFFAOYSA-N
XLogP1.55
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridine-2-carboxamide
CID 106372341
5-carbamothioyl-N-[(5-ethylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 106010055
2-(4-carbamothioylphenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 63613534
5-carbamothioyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 63749206
5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 63748833
5-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 106035328
6-(methylamino)-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
CID 62523594
6-(methylamino)-N-[(5-methylfuran-2-yl)methyl]pyridazine-3-carboxamide
CID 62524620
4-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731652
3,4-dichloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731633
4-chloro-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
CID 55081452
5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
CID 63749197

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide (CID 63749387) is 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide is Cc1ccc(CNC(=O)c2ccc(C(N)=S)cn2)o1.
What is the InChIKey of 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide?
The InChIKey is UTCUXEXNPNTEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-2-4-10(18-8)7-16-13(17)11-5-3-9(6-15-11)12(14)19/h2-6H,7H2,1H3,(H2,14,19)(H,16,17).
What are the key properties of 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide?
5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 63749387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).