N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide

C18H19IN4S2 — CID 173118403

IUPACN-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide
SMILESCCCCn1c(=NNc2nc3ccccc3s2)sc2ccccc21.I
InChIInChI=1S/C18H18N4S2.HI/c1-2-3-12-22-14-9-5-7-11-16(14)24-18(22)21-20-17-19-13-8-4-6-10-15(13)23-17;/h4-11H,2-3,12H2,1H3,(H,19,20);1H
InChIKeyBOUQSJQVQMSUJT-UHFFFAOYSA-N
MW482.42 g/mol
LogP5.66
Rot. Bonds5

About N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide

N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide (PubChem CID 173118403) has the molecular formula C18H19IN4S2 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide
PubChem CID173118403
Molecular FormulaC18H19IN4S2
Molecular Weight482.42 g/mol
Exact Mass482.01
IUPAC NameN-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide
SMILESCCCCn1c(=NNc2nc3ccccc3s2)sc2ccccc21.I
InChIInChI=1S/C18H18N4S2.HI/c1-2-3-12-22-14-9-5-7-11-16(14)24-18(22)21-20-17-19-13-8-4-6-10-15(13)23-17;/h4-11H,2-3,12H2,1H3,(H,19,20);1H
InChIKeyBOUQSJQVQMSUJT-UHFFFAOYSA-N
XLogP5.66
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide?
The IUPAC name of N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide (CID 173118403) is N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide.
What is the SMILES notation for N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide?
The canonical SMILES for N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide is CCCCn1c(=NNc2nc3ccccc3s2)sc2ccccc21.I.
What is the InChIKey of N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide?
The InChIKey is BOUQSJQVQMSUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S2.HI/c1-2-3-12-22-14-9-5-7-11-16(14)24-18(22)21-20-17-19-13-8-4-6-10-15(13)23-17;/h4-11H,2-3,12H2,1H3,(H,19,20);1H.
What are the key properties of N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide?
N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide has a molecular weight of 482.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-amine;hydroiodide is sourced from PubChem (CID 173118403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).