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

C18H15N3S — CID 10494804

IUPACN-[(1S)-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-/m0/s1
InChIKeyWXXYNGFRGPWDFC-LBPRGKRZSA-N
MW305.41 g/mol
LogP5.02
Rot. Bonds3

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

N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 10494804) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID10494804
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC NameN-[(1S)-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-/m0/s1
InChIKeyWXXYNGFRGPWDFC-LBPRGKRZSA-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

Analyze N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 10494804) is N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is C[C@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WXXYNGFRGPWDFC-LBPRGKRZSA-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-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-[(1S)-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-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 10494804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).