4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide

C12H13ClN4S — CID 63092842

IUPAC4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N(C)Cc1cscn1
InChIInChI=1S/C12H13ClN4S/c1-17(5-9-6-18-7-16-9)11-4-8(13)2-3-10(11)12(14)15/h2-4,6-7H,5H2,1H3,(H3,14,15)
InChIKeyLSQYYEVUOCNVDZ-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.72
Rot. Bonds4

About 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide

4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide (PubChem CID 63092842) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide
PubChem CID63092842
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N(C)Cc1cscn1
InChIInChI=1S/C12H13ClN4S/c1-17(5-9-6-18-7-16-9)11-4-8(13)2-3-10(11)12(14)15/h2-4,6-7H,5H2,1H3,(H3,14,15)
InChIKeyLSQYYEVUOCNVDZ-UHFFFAOYSA-N
XLogP2.72
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.72
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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Related Compounds

4-chloro-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarboximidamide
CID 55179840
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 63093863
2,6-dimethyl-4-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carboximidamide
CID 81054743
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013685
4-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 63094373
4-chloro-2-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200134
4-chloro-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 65486843
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013686
4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552195
5-chloro-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 62494096
N,2,2-trimethyl-N-(1,3-thiazol-4-ylmethyl)propanimidamide
CID 63176433
4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 114904502

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide (CID 63092842) is 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N(C)Cc1cscn1.
What is the InChIKey of 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is LSQYYEVUOCNVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-17(5-9-6-18-7-16-9)11-4-8(13)2-3-10(11)12(14)15/h2-4,6-7H,5H2,1H3,(H3,14,15).
What are the key properties of 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide?
4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 280.78 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 63092842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).