N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine

C13H15N3S — CID 142665391

IUPACN-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine
SMILESC1=CCC(NCc2ccc3snnc3c2)CC1
InChIInChI=1S/C13H15N3S/c1-2-4-11(5-3-1)14-9-10-6-7-13-12(8-10)15-16-17-13/h1-2,6-8,11,14H,3-5,9H2
InChIKeyXRXKCJSAWUOPQK-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.89
Rot. Bonds3

About N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine

N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine (PubChem CID 142665391) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine
PubChem CID142665391
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC NameN-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine
SMILESC1=CCC(NCc2ccc3snnc3c2)CC1
InChIInChI=1S/C13H15N3S/c1-2-4-11(5-3-1)14-9-10-6-7-13-12(8-10)15-16-17-13/h1-2,6-8,11,14H,3-5,9H2
InChIKeyXRXKCJSAWUOPQK-UHFFFAOYSA-N
XLogP2.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine 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-(thiadiazolo[5,4-b]pyridin-6-ylmethyl)cyclohexanamine
CID 69377507
N-(1H-indol-5-ylmethyl)cyclohex-3-en-1-amine
CID 102911276
3-[(cyclohex-3-en-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77075368
N-(naphthalen-2-ylmethyl)cyclopropanamine;hydrochloride
CID 67542592
5-[(cyclohex-3-en-1-ylamino)methyl]-1,3-thiazol-2-amine
CID 130617251
N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine
CID 115696005
4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile
CID 107038543
N-(quinolin-7-ylmethyl)cyclopropanamine
CID 78921001
N-[(3,4-dichlorophenyl)methyl]cyclooctanamine;hydrochloride
CID 17331622
N-[(2-propan-2-yl-1,3-benzothiazol-6-yl)methyl]cyclopentanamine
CID 166557540
N-[(4-methyl-1H-pyrazol-5-yl)methyl]cyclohex-3-en-1-amine
CID 130948462
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
CID 64988814

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine?
The IUPAC name of N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine (CID 142665391) is N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine?
The canonical SMILES for N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine is C1=CCC(NCc2ccc3snnc3c2)CC1.
What is the InChIKey of N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine?
The InChIKey is XRXKCJSAWUOPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-4-11(5-3-1)14-9-10-6-7-13-12(8-10)15-16-17-13/h1-2,6-8,11,14H,3-5,9H2.
What are the key properties of N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine?
N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine has a molecular weight of 245.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3-benzothiadiazol-5-ylmethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 142665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).