N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine

C11H18N2S — CID 62842141

IUPACN'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
SMILESNCCCNC1CCCc2sccc21
InChIInChI=1S/C11H18N2S/c12-6-2-7-13-10-3-1-4-11-9(10)5-8-14-11/h5,8,10,13H,1-4,6-7,12H2
InChIKeyNYBHLCIENHYMCQ-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.06
Rot. Bonds4

About N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine

N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine (PubChem CID 62842141) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
PubChem CID62842141
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC NameN'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
SMILESNCCCNC1CCCc2sccc21
InChIInChI=1S/C11H18N2S/c12-6-2-7-13-10-3-1-4-11-9(10)5-8-14-11/h5,8,10,13H,1-4,6-7,12H2
InChIKeyNYBHLCIENHYMCQ-UHFFFAOYSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122196
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840199
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide
CID 114141023
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115716159
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one
CID 97230970

Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine?
The IUPAC name of N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine (CID 62842141) is N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine is NCCCNC1CCCc2sccc21.
What is the InChIKey of N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine?
The InChIKey is NYBHLCIENHYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c12-6-2-7-13-10-3-1-4-11-9(10)5-8-14-11/h5,8,10,13H,1-4,6-7,12H2.
What are the key properties of N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine?
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine has a molecular weight of 210.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine is sourced from PubChem (CID 62842141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).