4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide

C12H12ClN5S — CID 155144541

IUPAC4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
SMILESCc1csc(/N=C(N)/N=C(\N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN5S/c1-7-6-19-12(16-7)18-11(15)17-10(14)8-2-4-9(13)5-3-8/h2-6H,1H3,(H4,14,15,16,17,18)
InChIKeyKEGMFNGUSVCKQE-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.46
Rot. Bonds2

About 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide

4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide (PubChem CID 155144541) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
PubChem CID155144541
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
SMILESCc1csc(/N=C(N)/N=C(\N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN5S/c1-7-6-19-12(16-7)18-11(15)17-10(14)8-2-4-9(13)5-3-8/h2-6H,1H3,(H4,14,15,16,17,18)
InChIKeyKEGMFNGUSVCKQE-UHFFFAOYSA-N
XLogP2.46
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide (CID 155144541) is 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide is Cc1csc(/N=C(N)/N=C(\N)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
The InChIKey is KEGMFNGUSVCKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-7-6-19-12(16-7)18-11(15)17-10(14)8-2-4-9(13)5-3-8/h2-6H,1H3,(H4,14,15,16,17,18).
What are the key properties of 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide has a molecular weight of 293.78 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide is sourced from PubChem (CID 155144541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).