1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine

C20H33N3S — CID 174110051

IUPAC1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCCCCCCCCCCc1cccc2sc(C(N)CCN)nc12
InChIInChI=1S/C20H33N3S/c1-2-3-4-5-6-7-8-9-11-16-12-10-13-18-19(16)23-20(24-18)17(22)14-15-21/h10,12-13,17H,2-9,11,14-15,21-22H2,1H3
InChIKeyKWHBVNOKZIXBHD-UHFFFAOYSA-N
MW347.57 g/mol
LogP5.33
Rot. Bonds12

About 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine

1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine (PubChem CID 174110051) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
PubChem CID174110051
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCCCCCCCCCCc1cccc2sc(C(N)CCN)nc12
InChIInChI=1S/C20H33N3S/c1-2-3-4-5-6-7-8-9-11-16-12-10-13-18-19(16)23-20(24-18)17(22)14-15-21/h10,12-13,17H,2-9,11,14-15,21-22H2,1H3
InChIKeyKWHBVNOKZIXBHD-UHFFFAOYSA-N
XLogP5.33
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
CID 175215426
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
1-heptylphenazine;hydrochloride
CID 175352325
2-pentyl-1,3-benzothiazol-4-amine
CID 69228766
1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine
CID 141256135
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
4-hexyl-1,3-benzoxazole
CID 91584935

Frequently Asked Questions

What is the IUPAC name of 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The IUPAC name of 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine (CID 174110051) is 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine is CCCCCCCCCCc1cccc2sc(C(N)CCN)nc12.
What is the InChIKey of 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The InChIKey is KWHBVNOKZIXBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S/c1-2-3-4-5-6-7-8-9-11-16-12-10-13-18-19(16)23-20(24-18)17(22)14-15-21/h10,12-13,17H,2-9,11,14-15,21-22H2,1H3.
What are the key properties of 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine?
1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine has a molecular weight of 347.57 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 174110051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).