2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine

C17H22N6OS — CID 155530393

IUPAC2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(N3CCOCC3)cc2)nc1C
InChIInChI=1S/C17H22N6OS/c1-11-15(12(2)21-22-17(18)19)25-16(20-11)13-3-5-14(6-4-13)23-7-9-24-10-8-23/h3-6H,7-10H2,1-2H3,(H4,18,19,22)/b21-12+
InChIKeyHSJWVNCNEORIDV-CIAFOILYSA-N
MW358.47 g/mol
LogP1.95
Rot. Bonds4

About 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155530393) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155530393
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(N3CCOCC3)cc2)nc1C
InChIInChI=1S/C17H22N6OS/c1-11-15(12(2)21-22-17(18)19)25-16(20-11)13-3-5-14(6-4-13)23-7-9-24-10-8-23/h3-6H,7-10H2,1-2H3,(H4,18,19,22)/b21-12+
InChIKeyHSJWVNCNEORIDV-CIAFOILYSA-N
XLogP1.95
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155530393) is 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(N3CCOCC3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is HSJWVNCNEORIDV-CIAFOILYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-11-15(12(2)21-22-17(18)19)25-16(20-11)13-3-5-14(6-4-13)23-7-9-24-10-8-23/h3-6H,7-10H2,1-2H3,(H4,18,19,22)/b21-12+.
What are the key properties of 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 358.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-methyl-2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155530393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).