1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine

C17H17N3S — CID 116650362

IUPAC1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
SMILESNc1ccc2c(c1)CCCC2Nc1nc2ccccc2s1
InChIInChI=1S/C17H17N3S/c18-12-8-9-13-11(10-12)4-3-6-14(13)19-17-20-15-5-1-2-7-16(15)21-17/h1-2,5,7-10,14H,3-4,6,18H2,(H,19,20)
InChIKeyZGUOBKMVVNBISJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.37
Rot. Bonds2

About 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine

1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine (PubChem CID 116650362) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
PubChem CID116650362
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
SMILESNc1ccc2c(c1)CCCC2Nc1nc2ccccc2s1
InChIInChI=1S/C17H17N3S/c18-12-8-9-13-11(10-12)4-3-6-14(13)19-17-20-15-5-1-2-7-16(15)21-17/h1-2,5,7-10,14H,3-4,6,18H2,(H,19,20)
InChIKeyZGUOBKMVVNBISJ-UHFFFAOYSA-N
XLogP4.37
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazol-2-amine
CID 78908767
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazol-2-amine
CID 63547158
1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650283
1-N-quinolin-2-yl-2,3-dihydro-1H-indene-1,5-diamine
CID 79723678
2-[(4R)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 94171896
2-[(4S)-4-(1,3-benzothiazol-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 94171897
1-N-(5-chloropyrimidin-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650411
tert-butyl N-[2-[[1-(1,3-benzothiazol-2-ylamino)-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamate
CID 57447387
trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
CID 93453955
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-6-methylpyridine-4-carbonitrile
CID 114770250
2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine
CID 79881384
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile
CID 107111498

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
The IUPAC name of 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine (CID 116650362) is 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine is Nc1ccc2c(c1)CCCC2Nc1nc2ccccc2s1.
What is the InChIKey of 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
The InChIKey is ZGUOBKMVVNBISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-12-8-9-13-11(10-12)4-3-6-14(13)19-17-20-15-5-1-2-7-16(15)21-17/h1-2,5,7-10,14H,3-4,6,18H2,(H,19,20).
What are the key properties of 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine has a molecular weight of 295.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine is sourced from PubChem (CID 116650362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).