2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C9H16N6O2S — CID 54884624

IUPAC2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCSCCC(NC(N)=O)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H16N6O2S/c1-18-3-2-6(14-9(10)17)8(16)11-4-7-12-5-13-15-7/h5-6H,2-4H2,1H3,(H,11,16)(H3,10,14,17)(H,12,13,15)
InChIKeyAQFPKSDLVJVFHB-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.79
Rot. Bonds7

About 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 54884624) has the molecular formula C9H16N6O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID54884624
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCSCCC(NC(N)=O)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H16N6O2S/c1-18-3-2-6(14-9(10)17)8(16)11-4-7-12-5-13-15-7/h5-6H,2-4H2,1H3,(H,11,16)(H3,10,14,17)(H,12,13,15)
InChIKeyAQFPKSDLVJVFHB-UHFFFAOYSA-N
XLogP-0.79
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 54884624) is 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CSCCC(NC(N)=O)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is AQFPKSDLVJVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c1-18-3-2-6(14-9(10)17)8(16)11-4-7-12-5-13-15-7/h5-6H,2-4H2,1H3,(H,11,16)(H3,10,14,17)(H,12,13,15).
What are the key properties of 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 272.33 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 54884624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).