N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine

C14H15N5S — CID 47370704

IUPACN'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
SMILESc1cnc(NCCCNc2nc3ccccc3s2)nc1
InChIInChI=1S/C14H15N5S/c1-2-6-12-11(5-1)19-14(20-12)18-10-4-9-17-13-15-7-3-8-16-13/h1-3,5-8H,4,9-10H2,(H,18,19)(H,15,16,17)
InChIKeyVHCSDLJMGPMFJZ-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.00
Rot. Bonds6

About N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine

N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine (PubChem CID 47370704) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
PubChem CID47370704
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
SMILESc1cnc(NCCCNc2nc3ccccc3s2)nc1
InChIInChI=1S/C14H15N5S/c1-2-6-12-11(5-1)19-14(20-12)18-10-4-9-17-13-15-7-3-8-16-13/h1-3,5-8H,4,9-10H2,(H,18,19)(H,15,16,17)
InChIKeyVHCSDLJMGPMFJZ-UHFFFAOYSA-N
XLogP3.00
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(2-phenylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 60667157
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323
N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine (CID 47370704) is N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine is c1cnc(NCCCNc2nc3ccccc3s2)nc1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine?
The InChIKey is VHCSDLJMGPMFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-6-12-11(5-1)19-14(20-12)18-10-4-9-17-13-15-7-3-8-16-13/h1-3,5-8H,4,9-10H2,(H,18,19)(H,15,16,17).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine?
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine has a molecular weight of 285.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 47370704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).