5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide

C12H13IN2S — CID 135881787

IUPAC5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide
SMILESNc1[nH+]c2c(s1)CCCc1ccccc1-2.[I-]
InChIInChI=1S/C12H12N2S.HI/c13-12-14-11-9-6-2-1-4-8(9)5-3-7-10(11)15-12;/h1-2,4,6H,3,5,7H2,(H2,13,14);1H
InChIKeyHOPWHRUCHHPDMQ-UHFFFAOYSA-N
MW344.22 g/mol
LogP-0.70
Rot. Bonds

About 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide

5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide (PubChem CID 135881787) has the molecular formula C12H13IN2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide.

Molecular Properties

Compound Name5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide
PubChem CID135881787
Molecular FormulaC12H13IN2S
Molecular Weight344.22 g/mol
Exact Mass343.98
IUPAC Name5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide
SMILESNc1[nH+]c2c(s1)CCCc1ccccc1-2.[I-]
InChIInChI=1S/C12H12N2S.HI/c13-12-14-11-9-6-2-1-4-8(9)5-3-7-10(11)15-12;/h1-2,4,6H,3,5,7H2,(H2,13,14);1H
InChIKeyHOPWHRUCHHPDMQ-UHFFFAOYSA-N
XLogP-0.70
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide 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

5-methyl-4H-indeno[1,2-d][1,3]thiazol-1-ium-2-amine iodide
CID 135881796
5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide
CID 136821650
1-(4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-3-yl)ethanone
CID 65354731
(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide
CID 135881782
5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
CID 139221321
5-thia-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene
CID 12569244
3-(3,4-dihydro-2H-naphthalen-1-ylidene)propan-1-amine
CID 76997136
4-amino-N-methyl-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-3-carboxamide
CID 43174781
6-[4-(dimethylamino)phenyl]-4H-indeno[1,2-d][1,3]thiazol-1-ium-2-amine iodide
CID 135906489
3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine
CID 14828218
2,3-dihydro-1H-indene;methane
CID 158581717
2,3-dihydro-1H-indene;tetrahydrochloride
CID 175293615

Frequently Asked Questions

What is the IUPAC name of 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide?
The IUPAC name of 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide (CID 135881787) is 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide.
What is the SMILES notation for 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide?
The canonical SMILES for 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide is Nc1[nH+]c2c(s1)CCCc1ccccc1-2.[I-].
What is the InChIKey of 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide?
The InChIKey is HOPWHRUCHHPDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.HI/c13-12-14-11-9-6-2-1-4-8(9)5-3-7-10(11)15-12;/h1-2,4,6H,3,5,7H2,(H2,13,14);1H.
What are the key properties of 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide?
5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide has a molecular weight of 344.22 g/mol, XLogP of -0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide is sourced from PubChem (CID 135881787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).