4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide

C10H16ClN3OS — CID 77032296

IUPAC4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(NCCCC(N)=NO)c1ccc(Cl)s1
InChIInChI=1S/C10H16ClN3OS/c1-7(8-4-5-9(11)16-8)13-6-2-3-10(12)14-15/h4-5,7,13,15H,2-3,6H2,1H3,(H2,12,14)
InChIKeyPNDIRGVEUQPBDD-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.58
Rot. Bonds6

About 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide

4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77032296) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77032296
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(NCCCC(N)=NO)c1ccc(Cl)s1
InChIInChI=1S/C10H16ClN3OS/c1-7(8-4-5-9(11)16-8)13-6-2-3-10(12)14-15/h4-5,7,13,15H,2-3,6H2,1H3,(H2,12,14)
InChIKeyPNDIRGVEUQPBDD-UHFFFAOYSA-N
XLogP2.58
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
CID 81354649
5-[1-(5-chlorothiophen-2-yl)ethylamino]pentanoic acid
CID 103243977
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43432672
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
5-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypentanimidamide
CID 81378812
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine
CID 114333254
N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]propyl]methanesulfonamide
CID 113260011
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanesulfonamide
CID 43551657
3-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-N-methylpropane-1-sulfonamide
CID 97353451

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide (CID 77032296) is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide is CC(NCCCC(N)=NO)c1ccc(Cl)s1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is PNDIRGVEUQPBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-7(8-4-5-9(11)16-8)13-6-2-3-10(12)14-15/h4-5,7,13,15H,2-3,6H2,1H3,(H2,12,14).
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide?
4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide has a molecular weight of 261.78 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77032296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).