N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide

C13H12ClN3O2S — CID 77050479

IUPACN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C13H12ClN3O2S/c1-7-4-5-20-11(7)13(18)16-10-6-8(14)2-3-9(10)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyXJOWAGMUMNYLRY-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.06
Rot. Bonds3

About N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide

N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 77050479) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID77050479
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC NameN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C13H12ClN3O2S/c1-7-4-5-20-11(7)13(18)16-10-6-8(14)2-3-9(10)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyXJOWAGMUMNYLRY-UHFFFAOYSA-N
XLogP3.06
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.06
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'}

Analyze N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate
CID 4850828
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-4-carboxamide
CID 106753963
N-[2-(2,4-dichlorophenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 58668681
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-methylthiophene-2-carboxamide
CID 81279963
N-(4-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 26087540
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
N-(5-amino-2-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 43548778
N-(5-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333228
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide (CID 77050479) is N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(Cl)ccc1C(N)=NO.
What is the InChIKey of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is XJOWAGMUMNYLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-7-4-5-20-11(7)13(18)16-10-6-8(14)2-3-9(10)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide?
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 309.78 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 77050479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).