N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide

C9H12ClN3O2S — CID 80642272

IUPACN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
SMILESCC(CNC(=O)c1sccc1Cl)/C(N)=N/O
InChIInChI=1S/C9H12ClN3O2S/c1-5(8(11)13-15)4-12-9(14)7-6(10)2-3-16-7/h2-3,5,15H,4H2,1H3,(H2,11,13)(H,12,14)
InChIKeyRBXNFYIRBNIHCM-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.51
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide (PubChem CID 80642272) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
PubChem CID80642272
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
SMILESCC(CNC(=O)c1sccc1Cl)/C(N)=N/O
InChIInChI=1S/C9H12ClN3O2S/c1-5(8(11)13-15)4-12-9(14)7-6(10)2-3-16-7/h2-3,5,15H,4H2,1H3,(H2,11,13)(H,12,14)
InChIKeyRBXNFYIRBNIHCM-UHFFFAOYSA-N
XLogP1.51
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.51
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

3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 80645417
methyl 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492365
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
CID 76988296
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
CID 107965180
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-chloro-2,5-difluorobenzamide
CID 82772683
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromobenzamide
CID 55102187
N-(3-amino-3-sulfanylidenepropyl)-3-chlorothiophene-2-carboxamide
CID 80644124
N-(3-amino-3-hydroxyimino-2-methylpropyl)furan-3-carboxamide
CID 76952612
ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,5-dihydroxybenzamide
CID 107705617

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide (CID 80642272) is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide is CC(CNC(=O)c1sccc1Cl)/C(N)=N/O.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide?
The InChIKey is RBXNFYIRBNIHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-5(8(11)13-15)4-12-9(14)7-6(10)2-3-16-7/h2-3,5,15H,4H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide?
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide has a molecular weight of 261.73 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 80642272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).