2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

C13H20N4O2S — CID 63882099

IUPAC2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H20N4O2S/c1-17(9-12(18)16-5-6-19-2)8-10-3-4-15-11(7-10)13(14)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,14,20)(H,16,18)
InChIKeyMKHUSLAWVWLZET-UHFFFAOYSA-N
MW296.40 g/mol
LogP-0.09
Rot. Bonds8

About 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 63882099) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID63882099
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H20N4O2S/c1-17(9-12(18)16-5-6-19-2)8-10-3-4-15-11(7-10)13(14)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,14,20)(H,16,18)
InChIKeyMKHUSLAWVWLZET-UHFFFAOYSA-N
XLogP-0.09
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62465174
2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 107879290
2-[(6-amino-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62209093
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
2-[(4-chloro-2-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 79255516
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 47145617
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345852
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
2-[(6-carbamothioyl-2-pyridinyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 64587464

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (CID 63882099) is 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is MKHUSLAWVWLZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-17(9-12(18)16-5-6-19-2)8-10-3-4-15-11(7-10)13(14)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,14,20)(H,16,18).
What are the key properties of 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 296.40 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 63882099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).