2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide

C12H20N4O2S3 — CID 17404735

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCCCCSc1nnc(SC(C(=O)NC(N)=O)C(C)C)s1
InChIInChI=1S/C12H20N4O2S3/c1-4-5-6-19-11-15-16-12(21-11)20-8(7(2)3)9(17)14-10(13)18/h7-8H,4-6H2,1-3H3,(H3,13,14,17,18)
InChIKeyXCAGBQKAKZVWLQ-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.74
Rot. Bonds8

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide (PubChem CID 17404735) has the molecular formula C12H20N4O2S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
PubChem CID17404735
Molecular FormulaC12H20N4O2S3
Molecular Weight348.52 g/mol
Exact Mass348.07
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCCCCSc1nnc(SC(C(=O)NC(N)=O)C(C)C)s1
InChIInChI=1S/C12H20N4O2S3/c1-4-5-6-19-11-15-16-12(21-11)20-8(7(2)3)9(17)14-10(13)18/h7-8H,4-6H2,1-3H3,(H3,13,14,17,18)
InChIKeyXCAGBQKAKZVWLQ-UHFFFAOYSA-N
XLogP2.74
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 29378697
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 18101322
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43030011
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
CID 8939009
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 47111449
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8938893
(2R)-N-carbamoyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820512
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8938992
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8938995
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 8939030
(2S)-N-carbamoyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-methylbutanamide
CID 8675563
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8939069

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide (CID 17404735) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide is CCCCSc1nnc(SC(C(=O)NC(N)=O)C(C)C)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
The InChIKey is XCAGBQKAKZVWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S3/c1-4-5-6-19-11-15-16-12(21-11)20-8(7(2)3)9(17)14-10(13)18/h7-8H,4-6H2,1-3H3,(H3,13,14,17,18).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide has a molecular weight of 348.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 17404735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).