4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide

C11H12N4S — CID 70094072

IUPAC4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2nccs2)cc1
InChIInChI=1S/C11H12N4S/c12-11(13)8-1-3-9(4-2-8)15-7-10-14-5-6-16-10/h1-6,15H,7H2,(H3,12,13)
InChIKeyNUSXMVRCHRCVBS-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.04
Rot. Bonds4

About 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide

4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide (PubChem CID 70094072) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
PubChem CID70094072
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2nccs2)cc1
InChIInChI=1S/C11H12N4S/c12-11(13)8-1-3-9(4-2-8)15-7-10-14-5-6-16-10/h1-6,15H,7H2,(H3,12,13)
InChIKeyNUSXMVRCHRCVBS-UHFFFAOYSA-N
XLogP2.04
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
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 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide?
The IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide (CID 70094072) is 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2nccs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide?
The InChIKey is NUSXMVRCHRCVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c12-11(13)8-1-3-9(4-2-8)15-7-10-14-5-6-16-10/h1-6,15H,7H2,(H3,12,13).
What are the key properties of 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide?
4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide has a molecular weight of 232.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide is sourced from PubChem (CID 70094072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).