3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide

C16H21N3OS — CID 63572900

IUPAC3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCCCN(Cc1c(C(=O)NN)sc2ccccc12)C1CC1
InChIInChI=1S/C16H21N3OS/c1-2-9-19(11-7-8-11)10-13-12-5-3-4-6-14(12)21-15(13)16(20)18-17/h3-6,11H,2,7-10,17H2,1H3,(H,18,20)
InChIKeyKRWMIRXOXNRPPM-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.88
Rot. Bonds6

About 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide

3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 63572900) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
PubChem CID63572900
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide
SMILESCCCN(Cc1c(C(=O)NN)sc2ccccc12)C1CC1
InChIInChI=1S/C16H21N3OS/c1-2-9-19(11-7-8-11)10-13-12-5-3-4-6-14(12)21-15(13)16(20)18-17/h3-6,11H,2,7-10,17H2,1H3,(H,18,20)
InChIKeyKRWMIRXOXNRPPM-UHFFFAOYSA-N
XLogP2.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 166633564
1-Benzothiophene-2-carbohydrazide
CID 519437
N-(4-methylpiperazin-1-yl)-2-phenyl-1-benzothiophene-3-carboxamide
CID 44202238
N-(1-cyclopropylpyrrolidin-3-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 47077029
3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 66509293
3-[1-(2-Methylpropanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251021
N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 110260056
N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 177379316
N-benzyl-N-[[4-[(E)-3-oxo-3-(2-propylhydrazinyl)prop-1-enyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 177379317
N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 177379321
N-propyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 177379322
N-(4-methylpiperazin-1-yl)-1-benzothiophene-3-carboxamide
CID 2971591

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide (CID 63572900) is 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is CCCN(Cc1c(C(=O)NN)sc2ccccc12)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is KRWMIRXOXNRPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-9-19(11-7-8-11)10-13-12-5-3-4-6-14(12)21-15(13)16(20)18-17/h3-6,11H,2,7-10,17H2,1H3,(H,18,20).
What are the key properties of 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide?
3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 303.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(propyl)amino]methyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63572900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).