N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H20N4S — CID 135464761

IUPACN-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H20N4S/c1-12-10-16(13(2)22(12)15-6-4-3-5-7-15)17-11-23-18(21-20-17)19-14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,21)
InChIKeySGUDOLPTULDWPK-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.65
Rot. Bonds3

About N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135464761) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135464761
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC NameN-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H20N4S/c1-12-10-16(13(2)22(12)15-6-4-3-5-7-15)17-11-23-18(21-20-17)19-14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,21)
InChIKeySGUDOLPTULDWPK-UHFFFAOYSA-N
XLogP3.65
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135464761) is N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccc1.
What is the InChIKey of N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is SGUDOLPTULDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-12-10-16(13(2)22(12)15-6-4-3-5-7-15)17-11-23-18(21-20-17)19-14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 324.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135464761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).