N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C17H15N7S — CID 2566261

IUPACN-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(Nc2ccc(-n3cnnn3)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15N7S/c1-2-4-14-13(3-1)15-16(18-9-19-17(15)25-14)21-11-5-7-12(8-6-11)24-10-20-22-23-24/h5-10H,1-4H2,(H,18,19,21)
InChIKeyGIALEFIVHFYJOB-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.29
Rot. Bonds3

About N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 2566261) has the molecular formula C17H15N7S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID2566261
Molecular FormulaC17H15N7S
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC NameN-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(Nc2ccc(-n3cnnn3)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15N7S/c1-2-4-14-13(3-1)15-16(18-9-19-17(15)25-14)21-11-5-7-12(8-6-11)24-10-20-22-23-24/h5-10H,1-4H2,(H,18,19,21)
InChIKeyGIALEFIVHFYJOB-UHFFFAOYSA-N
XLogP3.29
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[3-(tetrazol-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9185823
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4792598
N-quinolin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4088849
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 23794696
N-(1,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133422810
2-amino-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3-hydroxyazetidine-1-carbaldehyde
CID 144966884

Frequently Asked Questions

What is the IUPAC name of N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 2566261) is N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1nc(Nc2ccc(-n3cnnn3)cc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GIALEFIVHFYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7S/c1-2-4-14-13(3-1)15-16(18-9-19-17(15)25-14)21-11-5-7-12(8-6-11)24-10-20-22-23-24/h5-10H,1-4H2,(H,18,19,21).
What are the key properties of N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 349.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2566261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).