4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide

C12H13N3OS2 — CID 61300986

IUPAC4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCSc2nccs2)cc1
InChIInChI=1S/C12H13N3OS2/c13-11(14)9-1-3-10(4-2-9)16-6-8-18-12-15-5-7-17-12/h1-5,7H,6,8H2,(H3,13,14)
InChIKeyCXMVNSJZYKASET-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.60
Rot. Bonds6

About 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide

4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide (PubChem CID 61300986) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide
PubChem CID61300986
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCSc2nccs2)cc1
InChIInChI=1S/C12H13N3OS2/c13-11(14)9-1-3-10(4-2-9)16-6-8-18-12-15-5-7-17-12/h1-5,7H,6,8H2,(H3,13,14)
InChIKeyCXMVNSJZYKASET-UHFFFAOYSA-N
XLogP2.60
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 61218361
4-[2-(2-hydroxyethylsulfanyl)ethoxy]benzenecarboximidamide
CID 61300789
4-(1,3-thiazol-2-yloxy)benzenecarboximidamide
CID 57451678
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
CID 104603240
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]phenyl]acetonitrile
CID 60552991
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-butoxybenzenecarboximidamide
CID 3015454
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide (CID 61300986) is 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCSc2nccs2)cc1.
What is the InChIKey of 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide?
The InChIKey is CXMVNSJZYKASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c13-11(14)9-1-3-10(4-2-9)16-6-8-18-12-15-5-7-17-12/h1-5,7H,6,8H2,(H3,13,14).
What are the key properties of 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide?
4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide has a molecular weight of 279.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 61300986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).