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

C14H17ClN4OS — CID 102667261

IUPAC3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
SMILESCCC(NCc1ccc(/C(N)=N/O)cc1Cl)c1nccs1
InChIInChI=1S/C14H17ClN4OS/c1-2-12(14-17-5-6-21-14)18-8-10-4-3-9(7-11(10)15)13(16)19-20/h3-7,12,18,20H,2,8H2,1H3,(H2,16,19)
InChIKeyRKXWIPMOXDYDCV-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.13
Rot. Bonds6

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

3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide (PubChem CID 102667261) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
PubChem CID102667261
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
SMILESCCC(NCc1ccc(/C(N)=N/O)cc1Cl)c1nccs1
InChIInChI=1S/C14H17ClN4OS/c1-2-12(14-17-5-6-21-14)18-8-10-4-3-9(7-11(10)15)13(16)19-20/h3-7,12,18,20H,2,8H2,1H3,(H2,16,19)
InChIKeyRKXWIPMOXDYDCV-UHFFFAOYSA-N
XLogP3.13
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 77045231
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-chloro-N'-hydroxy-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 102667263
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050
3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 102667250
N-[(2,4-dichlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598627
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
CID 102667428

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide (CID 102667261) is 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide is CCC(NCc1ccc(/C(N)=N/O)cc1Cl)c1nccs1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
The InChIKey is RKXWIPMOXDYDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-2-12(14-17-5-6-21-14)18-8-10-4-3-9(7-11(10)15)13(16)19-20/h3-7,12,18,20H,2,8H2,1H3,(H2,16,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide has a molecular weight of 324.84 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).