3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine

C15H24N2S2 — CID 3034709

IUPAC3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine
SMILESCCCCNCCCC.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C8H19N.C7H5NS2/c1-3-5-7-9-8-6-4-2;9-7-8-5-3-1-2-4-6(5)10-7/h9H,3-8H2,1-2H3;1-4H,(H,8,9)
InChIKeyBKSICYWQMAIZGY-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.14
Rot. Bonds6

About 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine

3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine (PubChem CID 3034709) has the molecular formula C15H24N2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine
PubChem CID3034709
Molecular FormulaC15H24N2S2
Molecular Weight296.50 g/mol
Exact Mass296.14
IUPAC Name3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine
SMILESCCCCNCCCC.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C8H19N.C7H5NS2/c1-3-5-7-9-8-6-4-2;9-7-8-5-3-1-2-4-6(5)10-7/h9H,3-8H2,1-2H3;1-4H,(H,8,9)
InChIKeyBKSICYWQMAIZGY-UHFFFAOYSA-N
XLogP5.14
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
6-Amino-2-mercaptobenzothiazole
CID 853584
3-Methylbenzothiazole-2(3H)-thione
CID 75264
3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
CID 3034162
2-Mercaptobenzothiazole, potassium salt
CID 22148759
Benzothiazole-2(3H)-thione,potassium salt
CID 23686450
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
N-Methyl-2-(methylsulfanyl)aniline
CID 12707653
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine (CID 3034709) is 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine is CCCCNCCCC.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine?
The InChIKey is BKSICYWQMAIZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H5NS2/c1-3-5-7-9-8-6-4-2;9-7-8-5-3-1-2-4-6(5)10-7/h9H,3-8H2,1-2H3;1-4H,(H,8,9).
What are the key properties of 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine?
3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine has a molecular weight of 296.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;N-butylbutan-1-amine is sourced from PubChem (CID 3034709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).