N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide

C12H11N3OS — CID 2739264

IUPACN-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C12H11N3OS/c1-2-12(16)13-7-9-3-5-10(6-4-9)11-8-17-15-14-11/h2-6,8H,1,7H2,(H,13,16)
InChIKeyBAUVDQRPCWSSGF-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.01
Rot. Bonds4

About N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide

N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide (PubChem CID 2739264) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide
PubChem CID2739264
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameN-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C12H11N3OS/c1-2-12(16)13-7-9-3-5-10(6-4-9)11-8-17-15-14-11/h2-6,8H,1,7H2,(H,13,16)
InChIKeyBAUVDQRPCWSSGF-UHFFFAOYSA-N
XLogP2.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide (CID 2739264) is N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2csnn2)cc1.
What is the InChIKey of N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is BAUVDQRPCWSSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-2-12(16)13-7-9-3-5-10(6-4-9)11-8-17-15-14-11/h2-6,8H,1,7H2,(H,13,16).
What are the key properties of N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide?
N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 245.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(thiadiazol-4-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 2739264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).