1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine

C14H22N4S — CID 116511143

IUPAC1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine
SMILESNN/C(=N\C1CCCc2sccc21)NC1CCCC1
InChIInChI=1S/C14H22N4S/c15-18-14(16-10-4-1-2-5-10)17-12-6-3-7-13-11(12)8-9-19-13/h8-10,12H,1-7,15H2,(H2,16,17,18)
InChIKeyCDBFFNWULHCHTA-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.48
Rot. Bonds2

About 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine

1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine (PubChem CID 116511143) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine.

Molecular Properties

Compound Name1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine
PubChem CID116511143
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine
SMILESNN/C(=N\C1CCCc2sccc21)NC1CCCC1
InChIInChI=1S/C14H22N4S/c15-18-14(16-10-4-1-2-5-10)17-12-6-3-7-13-11(12)8-9-19-13/h8-10,12H,1-7,15H2,(H2,16,17,18)
InChIKeyCDBFFNWULHCHTA-UHFFFAOYSA-N
XLogP2.48
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine?
The IUPAC name of 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine (CID 116511143) is 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine.
What is the SMILES notation for 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine?
The canonical SMILES for 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine is NN/C(=N\C1CCCc2sccc21)NC1CCCC1.
What is the InChIKey of 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine?
The InChIKey is CDBFFNWULHCHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c15-18-14(16-10-4-1-2-5-10)17-12-6-3-7-13-11(12)8-9-19-13/h8-10,12H,1-7,15H2,(H2,16,17,18).
What are the key properties of 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine?
1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine has a molecular weight of 278.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine is sourced from PubChem (CID 116511143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).