N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride

C17H22Cl2N4S — CID 66912516

IUPACN'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNCCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21.Cl.Cl
InChIInChI=1S/C17H20N4S.2ClH/c1-19-8-3-9-21-10-7-13-5-6-14(12-15(13)21)20-17(18)16-4-2-11-22-16;;/h2,4-7,10-12,19H,3,8-9H2,1H3,(H2,18,20);2*1H
InChIKeyPVBANWMNAHOLJS-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.19
Rot. Bonds6

About N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 66912516) has the molecular formula C17H22Cl2N4S and a molecular weight of 385.36 g/mol. Its IUPAC name is N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID66912516
Molecular FormulaC17H22Cl2N4S
Molecular Weight385.36 g/mol
Exact Mass384.09
IUPAC NameN'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNCCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21.Cl.Cl
InChIInChI=1S/C17H20N4S.2ClH/c1-19-8-3-9-21-10-7-13-5-6-14(12-15(13)21)20-17(18)16-4-2-11-22-16;;/h2,4-7,10-12,19H,3,8-9H2,1H3,(H2,18,20);2*1H
InChIKeyPVBANWMNAHOLJS-UHFFFAOYSA-N
XLogP4.19
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 66912516) is N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride is CNCCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21.Cl.Cl.
What is the InChIKey of N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is PVBANWMNAHOLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.2ClH/c1-19-8-3-9-21-10-7-13-5-6-14(12-15(13)21)20-17(18)16-4-2-11-22-16;;/h2,4-7,10-12,19H,3,8-9H2,1H3,(H2,18,20);2*1H.
What are the key properties of N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 385.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(methylamino)propyl]indol-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 66912516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).