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

C13H16N2S2 — CID 60648664

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
SMILESc1ccc2sc(SCCCNC3CC3)nc2c1
InChIInChI=1S/C13H16N2S2/c1-2-5-12-11(4-1)15-13(17-12)16-9-3-8-14-10-6-7-10/h1-2,4-5,10,14H,3,6-9H2
InChIKeyPAOQTFWLXBSQSA-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.53
Rot. Bonds6

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

N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine (PubChem CID 60648664) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
PubChem CID60648664
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
SMILESc1ccc2sc(SCCCNC3CC3)nc2c1
InChIInChI=1S/C13H16N2S2/c1-2-5-12-11(4-1)15-13(17-12)16-9-3-8-14-10-6-7-10/h1-2,4-5,10,14H,3,6-9H2
InChIKeyPAOQTFWLXBSQSA-UHFFFAOYSA-N
XLogP3.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 17426021
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea
CID 52946516
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
CID 62578547
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2161612
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine (CID 60648664) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine is c1ccc2sc(SCCCNC3CC3)nc2c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine?
The InChIKey is PAOQTFWLXBSQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-2-5-12-11(4-1)15-13(17-12)16-9-3-8-14-10-6-7-10/h1-2,4-5,10,14H,3,6-9H2.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine has a molecular weight of 264.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine is sourced from PubChem (CID 60648664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).