2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide

C12H19N3O2S — CID 114182415

IUPAC2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide
SMILESCc1cnc(C(C)NC(=O)C(C(N)=S)C(C)C)o1
InChIInChI=1S/C12H19N3O2S/c1-6(2)9(10(13)18)11(16)15-8(4)12-14-5-7(3)17-12/h5-6,8-9H,1-4H3,(H2,13,18)(H,15,16)
InChIKeyGIGLCGRLXRMIKL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.72
Rot. Bonds5

About 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide

2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide (PubChem CID 114182415) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide
PubChem CID114182415
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide
SMILESCc1cnc(C(C)NC(=O)C(C(N)=S)C(C)C)o1
InChIInChI=1S/C12H19N3O2S/c1-6(2)9(10(13)18)11(16)15-8(4)12-14-5-7(3)17-12/h5-6,8-9H,1-4H3,(H2,13,18)(H,15,16)
InChIKeyGIGLCGRLXRMIKL-UHFFFAOYSA-N
XLogP1.72
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.72
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

3-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-sulfanylidenepropanamide
CID 106388530
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]propanamide
CID 106388094
2-carbamothioyl-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butanamide
CID 106372293
3-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]propanamide
CID 106388092
(2S,3S)-2-amino-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pentanamide
CID 103951387
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-sulfanylacetamide
CID 106390070
5-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 106389790
3-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-phenylpropanamide
CID 106388389
2-[carboxymethyl-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]amino]acetic acid
CID 106389320
3-amino-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide
CID 106388299
2-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 106388433
(2S)-2-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-phenylbutanamide
CID 106388377

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide (CID 114182415) is 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide is Cc1cnc(C(C)NC(=O)C(C(N)=S)C(C)C)o1.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide?
The InChIKey is GIGLCGRLXRMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-6(2)9(10(13)18)11(16)15-8(4)12-14-5-7(3)17-12/h5-6,8-9H,1-4H3,(H2,13,18)(H,15,16).
What are the key properties of 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide?
2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide has a molecular weight of 269.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 114182415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).