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

C17H16ClN3S — CID 21009767

IUPACN-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Cl)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16ClN3S/c1-10-6-7-11(18)8-13(10)21-16-15-12-4-2-3-5-14(12)22-17(15)20-9-19-16/h6-9H,2-5H2,1H3,(H,19,20,21)
InChIKeyKXXWUQNTXFKDDO-UHFFFAOYSA-N
MW329.86 g/mol
LogP5.28
Rot. Bonds2

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

N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 21009767) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID21009767
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC NameN-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Cl)cc1Nc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16ClN3S/c1-10-6-7-11(18)8-13(10)21-16-15-12-4-2-3-5-14(12)22-17(15)20-9-19-16/h6-9H,2-5H2,1H3,(H,19,20,21)
InChIKeyKXXWUQNTXFKDDO-UHFFFAOYSA-N
XLogP5.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.86
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
N-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15994565
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 23794696
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
N-(1,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133422810
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
N-(5-chloro-2-methylphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009771
N-(4-chloro-2-fluorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155553572
N-(5-chloro-2-methylphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009781

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 21009767) is N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1ccc(Cl)cc1Nc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KXXWUQNTXFKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-10-6-7-11(18)8-13(10)21-16-15-12-4-2-3-5-14(12)22-17(15)20-9-19-16/h6-9H,2-5H2,1H3,(H,19,20,21).
What are the key properties of N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 329.86 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21009767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).