2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide

C12H18N4OS — CID 114288382

IUPAC2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
SMILESCC(C)CN(CC(N)=O)c1cnccc1C(N)=S
InChIInChI=1S/C12H18N4OS/c1-8(2)6-16(7-11(13)17)10-5-15-4-3-9(10)12(14)18/h3-5,8H,6-7H2,1-2H3,(H2,13,17)(H2,14,18)
InChIKeyHPDZQUOEIROOAY-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.66
Rot. Bonds6

About 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide

2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide (PubChem CID 114288382) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
PubChem CID114288382
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
SMILESCC(C)CN(CC(N)=O)c1cnccc1C(N)=S
InChIInChI=1S/C12H18N4OS/c1-8(2)6-16(7-11(13)17)10-5-15-4-3-9(10)12(14)18/h3-5,8H,6-7H2,1-2H3,(H2,13,17)(H2,14,18)
InChIKeyHPDZQUOEIROOAY-UHFFFAOYSA-N
XLogP0.66
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.66
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

2-[butyl-(4-carbamothioyl-3-pyridinyl)amino]acetamide
CID 113269629
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
2-[bis(2-methylpropyl)amino]benzenecarbothioamide
CID 61378298
3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
CID 114288566
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238
4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
CID 81244428
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
CID 113269585

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide?
The IUPAC name of 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide (CID 114288382) is 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide?
The canonical SMILES for 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide is CC(C)CN(CC(N)=O)c1cnccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide?
The InChIKey is HPDZQUOEIROOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8(2)6-16(7-11(13)17)10-5-15-4-3-9(10)12(14)18/h3-5,8H,6-7H2,1-2H3,(H2,13,17)(H2,14,18).
What are the key properties of 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide?
2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide has a molecular weight of 266.37 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 114288382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).