N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide

C13H21N3O2S — CID 79975897

IUPACN-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H21N3O2S/c1-4-10-6-8-19-12(10)13(17)16(9(2)3)7-5-11(14)15-18/h6,8-9,18H,4-5,7H2,1-3H3,(H2,14,15)
InChIKeyOIMXEXVLHIWPBL-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.30
Rot. Bonds6

About N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide (PubChem CID 79975897) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide
PubChem CID79975897
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H21N3O2S/c1-4-10-6-8-19-12(10)13(17)16(9(2)3)7-5-11(14)15-18/h6,8-9,18H,4-5,7H2,1-3H3,(H2,14,15)
InChIKeyOIMXEXVLHIWPBL-UHFFFAOYSA-N
XLogP2.30
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.30
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
CID 76911411
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107690844
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-N-propan-2-ylthiophene-2-carboxamide
CID 54996374
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102811123
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylpyrazine-2-carboxamide
CID 76937040
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 76983737
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-3-methoxythiophene-2-carboxamide
CID 81124193
N-[bis(3-ethylthiophen-2-yl)methylidene]hydroxylamine
CID 10683132
3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212255

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide (CID 79975897) is N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide is CCc1ccsc1C(=O)N(CCC(N)=NO)C(C)C.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide?
The InChIKey is OIMXEXVLHIWPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-10-6-8-19-12(10)13(17)16(9(2)3)7-5-11(14)15-18/h6,8-9,18H,4-5,7H2,1-3H3,(H2,14,15).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide has a molecular weight of 283.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 79975897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).