N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide

C12H19N3OS — CID 81408624

IUPACN'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide
SMILESC[C@@H](NCC1(C/C(N)=N/O)CC1)c1cccs1
InChIInChI=1S/C12H19N3OS/c1-9(10-3-2-6-17-10)14-8-12(4-5-12)7-11(13)15-16/h2-3,6,9,14,16H,4-5,7-8H2,1H3,(H2,13,15)/t9-/m1/s1
InChIKeyQACFVKJSOQRLII-SECBINFHSA-N
MW253.37 g/mol
LogP2.32
Rot. Bonds6

About N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide (PubChem CID 81408624) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide
PubChem CID81408624
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide
SMILESC[C@@H](NCC1(C/C(N)=N/O)CC1)c1cccs1
InChIInChI=1S/C12H19N3OS/c1-9(10-3-2-6-17-10)14-8-12(4-5-12)7-11(13)15-16/h2-3,6,9,14,16H,4-5,7-8H2,1H3,(H2,13,15)/t9-/m1/s1
InChIKeyQACFVKJSOQRLII-SECBINFHSA-N
XLogP2.32
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.32
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'}, {'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-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81355976
4,4-dimethyl-1-[(1-thiophen-2-ylethylamino)methyl]cyclohexan-1-ol
CID 65116662
2-[1-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070871
N'-hydroxy-2-[1-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
CID 79250305
2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 104921685
N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate
CID 106499131
N'-hydroxy-2,2-dimethyl-6-[[(1S)-1-thiophen-2-ylethyl]amino]hexanimidamide
CID 106711482
N'-hydroxy-2,2-dimethyl-6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanimidamide
CID 106711483
N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-thiophen-2-ylethanamine
CID 43100305
(2R)-1-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 93082161

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide (CID 81408624) is N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide is C[C@@H](NCC1(C/C(N)=N/O)CC1)c1cccs1.
What is the InChIKey of N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide?
The InChIKey is QACFVKJSOQRLII-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9(10-3-2-6-17-10)14-8-12(4-5-12)7-11(13)15-16/h2-3,6,9,14,16H,4-5,7-8H2,1H3,(H2,13,15)/t9-/m1/s1.
What are the key properties of N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide has a molecular weight of 253.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 81408624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).