N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide

C13H18IN3O2S — CID 79684073

IUPACN-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide
SMILESNC(=NO)C(NC(=O)c1csc(I)c1)C1CCCCC1
InChIInChI=1S/C13H18IN3O2S/c14-10-6-9(7-20-10)13(18)16-11(12(15)17-19)8-4-2-1-3-5-8/h6-8,11,19H,1-5H2,(H2,15,17)(H,16,18)
InChIKeyNQUGBIMASRBIHH-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.78
Rot. Bonds4

About N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide

N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide (PubChem CID 79684073) has the molecular formula C13H18IN3O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide
PubChem CID79684073
Molecular FormulaC13H18IN3O2S
Molecular Weight407.28 g/mol
Exact Mass407.02
IUPAC NameN-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide
SMILESNC(=NO)C(NC(=O)c1csc(I)c1)C1CCCCC1
InChIInChI=1S/C13H18IN3O2S/c14-10-6-9(7-20-10)13(18)16-11(12(15)17-19)8-4-2-1-3-5-8/h6-8,11,19H,1-5H2,(H2,15,17)(H,16,18)
InChIKeyNQUGBIMASRBIHH-UHFFFAOYSA-N
XLogP2.78
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.78
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': 'iodine', '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-[(2E)-2-amino-1-cyclohexyl-2-hydroxyiminoethyl]-5-fluoropyridine-3-carboxamide
CID 104786341
N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103404961
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302
5-iodo-N-propan-2-ylthiophene-3-carboxamide
CID 78949917
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-5-iodothiophene-3-carboxamide
CID 79684643
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide
CID 77038955
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-methoxythiophene-2-carboxamide
CID 81124648
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 77038794
(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)urea
CID 77038333
5-iodo-N-[1-(oxolan-3-yl)ethyl]thiophene-3-carboxamide
CID 115648944
N-(1-cyclopropylbutan-2-yl)-5-iodothiophene-3-carboxamide
CID 78958436
N-[2-(aminomethyl)cyclohexyl]-5-iodothiophene-3-carboxamide
CID 79692726

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide (CID 79684073) is N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide is NC(=NO)C(NC(=O)c1csc(I)c1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide?
The InChIKey is NQUGBIMASRBIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2S/c14-10-6-9(7-20-10)13(18)16-11(12(15)17-19)8-4-2-1-3-5-8/h6-8,11,19H,1-5H2,(H2,15,17)(H,16,18).
What are the key properties of N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide?
N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide has a molecular weight of 407.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79684073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).