3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide

C8H13N3S2 — CID 60913514

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CC(C)Sc1nc(C)cs1
InChIInChI=1S/C8H13N3S2/c1-5-4-12-8(11-5)13-6(2)3-7(9)10/h4,6H,3H2,1-2H3,(H3,9,10)
InChIKeyZHHXRKNNZVVANH-UHFFFAOYSA-N
MW215.35 g/mol
LogP2.26
Rot. Bonds4

About 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide (PubChem CID 60913514) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide
PubChem CID60913514
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CC(C)Sc1nc(C)cs1
InChIInChI=1S/C8H13N3S2/c1-5-4-12-8(11-5)13-6(2)3-7(9)10/h4,6H,3H2,1-2H3,(H3,9,10)
InChIKeyZHHXRKNNZVVANH-UHFFFAOYSA-N
XLogP2.26
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide (CID 60913514) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide is [H]/N=C(\N)CC(C)Sc1nc(C)cs1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide?
The InChIKey is ZHHXRKNNZVVANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-5-4-12-8(11-5)13-6(2)3-7(9)10/h4,6H,3H2,1-2H3,(H3,9,10).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide?
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide has a molecular weight of 215.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 60913514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).