N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H11N3S — CID 21137158

IUPACN-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESc1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIInChI=1S/C16H11N3S/c1-2-6-11(7-3-1)19-16-15-14(17-10-18-16)12-8-4-5-9-13(12)20-15/h1-10H,(H,17,18,19)
InChIKeyLTGQZQQOZBAZJZ-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.59
Rot. Bonds2

About N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 21137158) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID21137158
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC NameN-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESc1ccc(Nc2ncnc3c2sc2ccccc23)cc1
InChIInChI=1S/C16H11N3S/c1-2-6-11(7-3-1)19-16-15-14(17-10-18-16)12-8-4-5-9-13(12)20-15/h1-10H,(H,17,18,19)
InChIKeyLTGQZQQOZBAZJZ-UHFFFAOYSA-N
XLogP4.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 61
CID 5328409
Benzothieno[3,2-d]pyrimidine deriv. 63
CID 5328411
Benzothieno[3,2-d]pyrimidine deriv. 64
CID 5328412
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Benzothieno[3,2-d]pyrimidine deriv. 53
CID 5328401
Benzothieno[3,2-d]pyrimidine deriv. 57
CID 5328405
Benzothieno[3,2-d]pyrimidine deriv. 70
CID 5328418
Benzothieno[3,2-d]pyrimidine deriv. 71
CID 5328419
6-Phenyl-thieno[3,2-d]pyrimidin-4-ylamine
CID 11499583
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906

Frequently Asked Questions

What is the IUPAC name of N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 21137158) is N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is c1ccc(Nc2ncnc3c2sc2ccccc23)cc1.
What is the InChIKey of N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is LTGQZQQOZBAZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c1-2-6-11(7-3-1)19-16-15-14(17-10-18-16)12-8-4-5-9-13(12)20-15/h1-10H,(H,17,18,19).
What are the key properties of N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 277.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 21137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).