3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H16N4OS — CID 826349

IUPAC3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H16N4OS/c17-20-15(21)13-11-8-4-5-9-12(11)22-14(13)19-16(20)18-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19)
InChIKeyWNRRMNQOXSDVCN-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.79
Rot. Bonds2

About 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 826349) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID826349
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H16N4OS/c17-20-15(21)13-11-8-4-5-9-12(11)22-14(13)19-16(20)18-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19)
InChIKeyWNRRMNQOXSDVCN-UHFFFAOYSA-N
XLogP2.79
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 826349) is 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WNRRMNQOXSDVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-20-15(21)13-11-8-4-5-9-12(11)22-14(13)19-16(20)18-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19).
What are the key properties of 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-anilino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 826349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).