2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine

C20H24N6S — CID 155553053

IUPAC2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#CCCN3CCC3)cc2)nc1C
InChIInChI=1S/C20H24N6S/c1-14-18(15(2)24-25-20(21)22)27-19(23-14)17-9-7-16(8-10-17)6-3-4-11-26-12-5-13-26/h7-10H,4-5,11-13H2,1-2H3,(H4,21,22,25)/b24-15+
InChIKeyRDVMZGPFIHEJNA-BUVRLJJBSA-N
MW380.52 g/mol
LogP2.56
Rot. Bonds5

About 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155553053) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155553053
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#CCCN3CCC3)cc2)nc1C
InChIInChI=1S/C20H24N6S/c1-14-18(15(2)24-25-20(21)22)27-19(23-14)17-9-7-16(8-10-17)6-3-4-11-26-12-5-13-26/h7-10H,4-5,11-13H2,1-2H3,(H4,21,22,25)/b24-15+
InChIKeyRDVMZGPFIHEJNA-BUVRLJJBSA-N
XLogP2.56
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155553053) is 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#CCCN3CCC3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is RDVMZGPFIHEJNA-BUVRLJJBSA-N. The full InChI is InChI=1S/C20H24N6S/c1-14-18(15(2)24-25-20(21)22)27-19(23-14)17-9-7-16(8-10-17)6-3-4-11-26-12-5-13-26/h7-10H,4-5,11-13H2,1-2H3,(H4,21,22,25)/b24-15+.
What are the key properties of 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 380.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[2-[4-[4-(azetidin-1-yl)but-1-ynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155553053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).