N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide

C12H17N5O3S2 — CID 8777536

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
SMILESCCSc1nnc(NC(=O)CCCN2C(=O)CN(C)C2=O)s1
InChIInChI=1S/C12H17N5O3S2/c1-3-21-11-15-14-10(22-11)13-8(18)5-4-6-17-9(19)7-16(2)12(17)20/h3-7H2,1-2H3,(H,13,14,18)
InChIKeyYBCXWQSLLZYCNS-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.26
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide (PubChem CID 8777536) has the molecular formula C12H17N5O3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
PubChem CID8777536
Molecular FormulaC12H17N5O3S2
Molecular Weight343.43 g/mol
Exact Mass343.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
SMILESCCSc1nnc(NC(=O)CCCN2C(=O)CN(C)C2=O)s1
InChIInChI=1S/C12H17N5O3S2/c1-3-21-11-15-14-10(22-11)13-8(18)5-4-6-17-9(19)7-16(2)12(17)20/h3-7H2,1-2H3,(H,13,14,18)
InChIKeyYBCXWQSLLZYCNS-UHFFFAOYSA-N
XLogP1.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide (CID 8777536) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide is CCSc1nnc(NC(=O)CCCN2C(=O)CN(C)C2=O)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The InChIKey is YBCXWQSLLZYCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S2/c1-3-21-11-15-14-10(22-11)13-8(18)5-4-6-17-9(19)7-16(2)12(17)20/h3-7H2,1-2H3,(H,13,14,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide has a molecular weight of 343.43 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide is sourced from PubChem (CID 8777536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).