(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide

C10H14N4O2S — CID 6435707

IUPAC(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide
SMILESCCCCc1nnc(NC(=O)/C=C/C(N)=O)s1
InChIInChI=1S/C10H14N4O2S/c1-2-3-4-9-13-14-10(17-9)12-8(16)6-5-7(11)15/h5-6H,2-4H2,1H3,(H2,11,15)(H,12,14,16)/b6-5+
InChIKeyHECVEDZOZQJAPQ-AATRIKPKSA-N
MW254.31 g/mol
LogP0.86
Rot. Bonds6

About (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide

(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide (PubChem CID 6435707) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide
PubChem CID6435707
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide
SMILESCCCCc1nnc(NC(=O)/C=C/C(N)=O)s1
InChIInChI=1S/C10H14N4O2S/c1-2-3-4-9-13-14-10(17-9)12-8(16)6-5-7(11)15/h5-6H,2-4H2,1H3,(H2,11,15)(H,12,14,16)/b6-5+
InChIKeyHECVEDZOZQJAPQ-AATRIKPKSA-N
XLogP0.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 26197120
3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 76858951
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
pentyl N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamate
CID 2207802
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
3-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
1-amino-N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 119265205
N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3881316

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide?
The IUPAC name of (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide (CID 6435707) is (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide?
The canonical SMILES for (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide is CCCCc1nnc(NC(=O)/C=C/C(N)=O)s1.
What is the InChIKey of (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide?
The InChIKey is HECVEDZOZQJAPQ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-2-3-4-9-13-14-10(17-9)12-8(16)6-5-7(11)15/h5-6H,2-4H2,1H3,(H2,11,15)(H,12,14,16)/b6-5+.
What are the key properties of (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide?
(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide has a molecular weight of 254.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide is sourced from PubChem (CID 6435707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).