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

C19H26N6S — CID 155532265

IUPAC2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(N3CCCCCC3)cc2)nc1C
InChIInChI=1S/C19H26N6S/c1-13-17(14(2)23-24-19(20)21)26-18(22-13)15-7-9-16(10-8-15)25-11-5-3-4-6-12-25/h7-10H,3-6,11-12H2,1-2H3,(H4,20,21,24)/b23-14+
InChIKeyGPZZCQBZHACZNB-OEAKJJBVSA-N
MW370.53 g/mol
LogP3.50
Rot. Bonds4

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

2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155532265) has the molecular formula C19H26N6S and a molecular weight of 370.53 g/mol. Its IUPAC name is 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155532265
Molecular FormulaC19H26N6S
Molecular Weight370.53 g/mol
Exact Mass370.19
IUPAC Name2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(N3CCCCCC3)cc2)nc1C
InChIInChI=1S/C19H26N6S/c1-13-17(14(2)23-24-19(20)21)26-18(22-13)15-7-9-16(10-8-15)25-11-5-3-4-6-12-25/h7-10H,3-6,11-12H2,1-2H3,(H4,20,21,24)/b23-14+
InChIKeyGPZZCQBZHACZNB-OEAKJJBVSA-N
XLogP3.50
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155532265) is 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(N3CCCCCC3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is GPZZCQBZHACZNB-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H26N6S/c1-13-17(14(2)23-24-19(20)21)26-18(22-13)15-7-9-16(10-8-15)25-11-5-3-4-6-12-25/h7-10H,3-6,11-12H2,1-2H3,(H4,20,21,24)/b23-14+.
What are the key properties of 2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 370.53 g/mol, XLogP of 3.50, 4 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-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155532265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).