3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H23N3OS — CID 39148539

IUPAC3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCNCc1nc2sc3c(c2c(=O)n1C1CC1)CCCC3
InChIInChI=1S/C17H23N3OS/c1-2-9-18-10-14-19-16-15(17(21)20(14)11-7-8-11)12-5-3-4-6-13(12)22-16/h11,18H,2-10H2,1H3
InChIKeyVQTWSTUSMSIIHV-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.17
Rot. Bonds5

About 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 39148539) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID39148539
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCNCc1nc2sc3c(c2c(=O)n1C1CC1)CCCC3
InChIInChI=1S/C17H23N3OS/c1-2-9-18-10-14-19-16-15(17(21)20(14)11-7-8-11)12-5-3-4-6-13(12)22-16/h11,18H,2-10H2,1H3
InChIKeyVQTWSTUSMSIIHV-UHFFFAOYSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030749
11-cyclopropyl-10-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147192
3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030762
3-cyclopropyl-2-[(2-hydroxyethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39147039
ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate
CID 23790231
ethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
CID 26342275
3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39148919
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002
3-cyclohexyl-1-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 725510
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
14-methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 2882681
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2665921

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 39148539) is 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCNCc1nc2sc3c(c2c(=O)n1C1CC1)CCCC3.
What is the InChIKey of 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VQTWSTUSMSIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-9-18-10-14-19-16-15(17(21)20(14)11-7-8-11)12-5-3-4-6-13(12)22-16/h11,18H,2-10H2,1H3.
What are the key properties of 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 317.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39148539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).