N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C18H15N3S — CID 5328400

IUPACN-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/t12-/m1/s1
InChIKeyWXXYNGFRGPWDFC-GFCCVEGCSA-N
MW305.41 g/mol
LogP5.02
Rot. Bonds3

About N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328400) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328400
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC NameN-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/t12-/m1/s1
InChIKeyWXXYNGFRGPWDFC-GFCCVEGCSA-N
XLogP5.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.02
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. 53
CID 5328401
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
N-benzylthieno[2,3-d]pyrimidin-4-amine
CID 2139597
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
5-methyl-N-[(1S)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 10923591

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328400) is N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WXXYNGFRGPWDFC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15N3S/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12H,1H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 305.41 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).