N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine

C17H18N5S+ — CID 2065713

IUPACN-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc(C[NH+]2CN=C(Nc3nc4ccccc4s3)NC2)cc1
InChIInChI=1S/C17H17N5S/c1-2-6-13(7-3-1)10-22-11-18-16(19-12-22)21-17-20-14-8-4-5-9-15(14)23-17/h1-9H,10-12H2,(H2,18,19,20,21)/p+1
InChIKeyKCXUCCDSPWSBOC-UHFFFAOYSA-O
MW324.43 g/mol
LogP1.67
Rot. Bonds3

About N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine

N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine (PubChem CID 2065713) has the molecular formula C17H18N5S+ and a molecular weight of 324.43 g/mol. Its IUPAC name is N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine
PubChem CID2065713
Molecular FormulaC17H18N5S+
Molecular Weight324.43 g/mol
Exact Mass324.13
IUPAC NameN-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc(C[NH+]2CN=C(Nc3nc4ccccc4s3)NC2)cc1
InChIInChI=1S/C17H17N5S/c1-2-6-13(7-3-1)10-22-11-18-16(19-12-22)21-17-20-14-8-4-5-9-15(14)23-17/h1-9H,10-12H2,(H2,18,19,20,21)/p+1
InChIKeyKCXUCCDSPWSBOC-UHFFFAOYSA-O
XLogP1.67
TPSA53.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine
CID 17121816
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
N-(3-bromo-2-pyridinyl)-1,3-benzothiazol-2-amine
CID 61375649
N-phenyl-1,3-benzothiazol-2-amine;1H-pyrazole-5-carboxamide
CID 174676859
N-quinolin-8-yl-1,3-benzothiazol-2-amine
CID 29067966
2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135463192
(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343055
(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343056

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine (CID 2065713) is N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine is c1ccc(C[NH+]2CN=C(Nc3nc4ccccc4s3)NC2)cc1.
What is the InChIKey of N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine?
The InChIKey is KCXUCCDSPWSBOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N5S/c1-2-6-13(7-3-1)10-22-11-18-16(19-12-22)21-17-20-14-8-4-5-9-15(14)23-17/h1-9H,10-12H2,(H2,18,19,20,21)/p+1.
What are the key properties of N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine?
N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine has a molecular weight of 324.43 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 2065713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).