N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C9H13N3OS — CID 166405074

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESC=CC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C9H13N3OS/c1-5-6(13)10-8-12-11-7(14-8)9(2,3)4/h5H,1H2,2-4H3,(H,10,12,13)
InChIKeyFTPGJVXBTMLRCG-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.96
Rot. Bonds2

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 166405074) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID166405074
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESC=CC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C9H13N3OS/c1-5-6(13)10-8-12-11-7(14-8)9(2,3)4/h5H,1H2,2-4H3,(H,10,12,13)
InChIKeyFTPGJVXBTMLRCG-UHFFFAOYSA-N
XLogP1.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422102
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
(2S)-2-amino-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119279881
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylbutanamide
CID 1080641
1-amino-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119705865
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119705899
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)thiadiazole-5-carboxamide
CID 47316960
(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 87031990
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,2,5-thiadiazole-3-carboxamide
CID 47316958

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 166405074) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is C=CC(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is FTPGJVXBTMLRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-5-6(13)10-8-12-11-7(14-8)9(2,3)4/h5H,1H2,2-4H3,(H,10,12,13).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 211.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 166405074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).