3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione

C15H20N2S2 — CID 2393437

IUPAC3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione
SMILESCCCN(CC1CC1)Cn1c(=S)sc2ccccc21
InChIInChI=1S/C15H20N2S2/c1-2-9-16(10-12-7-8-12)11-17-13-5-3-4-6-14(13)19-15(17)18/h3-6,12H,2,7-11H2,1H3
InChIKeyZZQYYRWGSDTCOK-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.51
Rot. Bonds6

About 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione

3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione (PubChem CID 2393437) has the molecular formula C15H20N2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione
PubChem CID2393437
Molecular FormulaC15H20N2S2
Molecular Weight292.47 g/mol
Exact Mass292.11
IUPAC Name3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione
SMILESCCCN(CC1CC1)Cn1c(=S)sc2ccccc21
InChIInChI=1S/C15H20N2S2/c1-2-9-16(10-12-7-8-12)11-17-13-5-3-4-6-14(13)19-15(17)18/h3-6,12H,2,7-11H2,1H3
InChIKeyZZQYYRWGSDTCOK-UHFFFAOYSA-N
XLogP4.51
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione (CID 2393437) is 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione is CCCN(CC1CC1)Cn1c(=S)sc2ccccc21.
What is the InChIKey of 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione?
The InChIKey is ZZQYYRWGSDTCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2/c1-2-9-16(10-12-7-8-12)11-17-13-5-3-4-6-14(13)19-15(17)18/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione?
3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione has a molecular weight of 292.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 2393437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).