N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C16H24N4S — CID 135400010

IUPACN-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCn1c(C)cc(C2=NN/C(=N/C(C)(C)C)SC2)c1C
InChIInChI=1S/C16H24N4S/c1-7-8-20-11(2)9-13(12(20)3)14-10-21-15(19-18-14)17-16(4,5)6/h7,9H,1,8,10H2,2-6H3,(H,17,19)
InChIKeyHJPDRHFUOBDRSL-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.49
Rot. Bonds3

About N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135400010) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135400010
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC NameN-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCn1c(C)cc(C2=NN/C(=N/C(C)(C)C)SC2)c1C
InChIInChI=1S/C16H24N4S/c1-7-8-20-11(2)9-13(12(20)3)14-10-21-15(19-18-14)17-16(4,5)6/h7,9H,1,8,10H2,2-6H3,(H,17,19)
InChIKeyHJPDRHFUOBDRSL-UHFFFAOYSA-N
XLogP3.49
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-5-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135422526
N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-6H-1,3,4-thiadiazin-2-amine
CID 135438323
5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439834
N-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439907
N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135448056
5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-prop-2-enyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135461617
N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6H-1,3,4-thiadiazin-2-amine
CID 135464761
N-(2-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-6H-1,3,4-thiadiazin-2-amine
CID 135476676
5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 135482421
N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135519870
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135519872
N-benzyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135519882

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135400010) is N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is C=CCn1c(C)cc(C2=NN/C(=N/C(C)(C)C)SC2)c1C.
What is the InChIKey of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is HJPDRHFUOBDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-7-8-20-11(2)9-13(12(20)3)14-10-21-15(19-18-14)17-16(4,5)6/h7,9H,1,8,10H2,2-6H3,(H,17,19).
What are the key properties of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 304.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).