N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C13H16ClIN4S — CID 119112638

IUPACN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESClc1ccc2sc(CCNC3=NCCCN3)nc2c1.I
InChIInChI=1S/C13H15ClN4S.HI/c14-9-2-3-11-10(8-9)18-12(19-11)4-7-17-13-15-5-1-6-16-13;/h2-3,8H,1,4-7H2,(H2,15,16,17);1H
InChIKeyPCMHSGKPHMQFGP-UHFFFAOYSA-N
MW422.72 g/mol
LogP3.05
Rot. Bonds3

About N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 119112638) has the molecular formula C13H16ClIN4S and a molecular weight of 422.72 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID119112638
Molecular FormulaC13H16ClIN4S
Molecular Weight422.72 g/mol
Exact Mass421.98
IUPAC NameN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESClc1ccc2sc(CCNC3=NCCCN3)nc2c1.I
InChIInChI=1S/C13H15ClN4S.HI/c14-9-2-3-11-10(8-9)18-12(19-11)4-7-17-13-15-5-1-6-16-13;/h2-3,8H,1,4-7H2,(H2,15,16,17);1H
InChIKeyPCMHSGKPHMQFGP-UHFFFAOYSA-N
XLogP3.05
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 119112638) is N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Clc1ccc2sc(CCNC3=NCCCN3)nc2c1.I.
What is the InChIKey of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is PCMHSGKPHMQFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S.HI/c14-9-2-3-11-10(8-9)18-12(19-11)4-7-17-13-15-5-1-6-16-13;/h2-3,8H,1,4-7H2,(H2,15,16,17);1H.
What are the key properties of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 422.72 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 119112638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).