N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide

C13H21N3OS — CID 81124144

IUPACN-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide
SMILESCOc1ccsc1/C(=N/C1CCCCCC1)NN
InChIInChI=1S/C13H21N3OS/c1-17-11-8-9-18-12(11)13(16-14)15-10-6-4-2-3-5-7-10/h8-10H,2-7,14H2,1H3,(H,15,16)
InChIKeyJXZJETWKEADGSQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.69
Rot. Bonds3

About N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide

N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide (PubChem CID 81124144) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide
PubChem CID81124144
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide
SMILESCOc1ccsc1/C(=N/C1CCCCCC1)NN
InChIInChI=1S/C13H21N3OS/c1-17-11-8-9-18-12(11)13(16-14)15-10-6-4-2-3-5-7-10/h8-10H,2-7,14H2,1H3,(H,15,16)
InChIKeyJXZJETWKEADGSQ-UHFFFAOYSA-N
XLogP2.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide?
The IUPAC name of N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide (CID 81124144) is N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide.
What is the SMILES notation for N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide?
The canonical SMILES for N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide is COc1ccsc1/C(=N/C1CCCCCC1)NN.
What is the InChIKey of N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide?
The InChIKey is JXZJETWKEADGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-17-11-8-9-18-12(11)13(16-14)15-10-6-4-2-3-5-7-10/h8-10H,2-7,14H2,1H3,(H,15,16).
What are the key properties of N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide?
N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide has a molecular weight of 267.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-cycloheptyl-3-methoxythiophene-2-carboximidamide is sourced from PubChem (CID 81124144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).