4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine

C14H18N2S — CID 117368801

IUPAC4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine
SMILESNCCCCc1cccc2sc(C3CC3)nc12
InChIInChI=1S/C14H18N2S/c15-9-2-1-4-10-5-3-6-12-13(10)16-14(17-12)11-7-8-11/h3,5-6,11H,1-2,4,7-9,15H2
InChIKeyDDWGVAFHBXYFKF-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.46
Rot. Bonds5

About 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine

4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine (PubChem CID 117368801) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine
PubChem CID117368801
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine
SMILESNCCCCc1cccc2sc(C3CC3)nc12
InChIInChI=1S/C14H18N2S/c15-9-2-1-4-10-5-3-6-12-13(10)16-14(17-12)11-7-8-11/h3,5-6,11H,1-2,4,7-9,15H2
InChIKeyDDWGVAFHBXYFKF-UHFFFAOYSA-N
XLogP3.46
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-4-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 117436564
2-cyclopropyl-4-methoxy-1,3-benzothiazole
CID 18356996
1-(2-cyclopropyl-1,3-benzothiazol-4-yl)cyclohexan-1-amine
CID 117434100
1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 174110051
2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid
CID 117373678
2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
CID 175215426
1-(2-cyclopropyl-1,3-benzothiazol-4-yl)-2-(methylamino)ethanone
CID 117368432
(2-chloro-1,3-benzothiazol-4-yl)methanamine
CID 154208853
2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
CID 18984453
8-naphthalen-1-yloctan-1-amine
CID 100987116
3-(5-cyclopropyl-1,2,4-thiadiazol-3-yl)propan-1-amine
CID 82406957
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine?
The IUPAC name of 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine (CID 117368801) is 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine.
What is the SMILES notation for 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine?
The canonical SMILES for 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine is NCCCCc1cccc2sc(C3CC3)nc12.
What is the InChIKey of 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine?
The InChIKey is DDWGVAFHBXYFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c15-9-2-1-4-10-5-3-6-12-13(10)16-14(17-12)11-7-8-11/h3,5-6,11H,1-2,4,7-9,15H2.
What are the key properties of 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine?
4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine has a molecular weight of 246.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine is sourced from PubChem (CID 117368801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).