N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine

C15H22N2S2 — CID 62578544

IUPACN-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
SMILESCCCCCNCC(C)Sc1nc2ccccc2s1
InChIInChI=1S/C15H22N2S2/c1-3-4-7-10-16-11-12(2)18-15-17-13-8-5-6-9-14(13)19-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
InChIKeyRXVHUVMRVHCQBJ-UHFFFAOYSA-N
MW294.49 g/mol
LogP4.56
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine

N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine (PubChem CID 62578544) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
PubChem CID62578544
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
SMILESCCCCCNCC(C)Sc1nc2ccccc2s1
InChIInChI=1S/C15H22N2S2/c1-3-4-7-10-16-11-12(2)18-15-17-13-8-5-6-9-14(13)19-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
InChIKeyRXVHUVMRVHCQBJ-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62578108
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pentan-1-amine
CID 62578684
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
CID 122379582
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine (CID 62578544) is N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine is CCCCCNCC(C)Sc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine?
The InChIKey is RXVHUVMRVHCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-3-4-7-10-16-11-12(2)18-15-17-13-8-5-6-9-14(13)19-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine?
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine has a molecular weight of 294.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine is sourced from PubChem (CID 62578544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).