4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol

C17H23N3OS — CID 166367965

IUPAC4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
SMILESOC(CCC1CC1)CNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H23N3OS/c21-12(8-7-11-5-6-11)9-18-16-15-13-3-1-2-4-14(13)22-17(15)20-10-19-16/h10-12,21H,1-9H2,(H,18,19,20)
InChIKeyRIERYCDXWPMGRS-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.53
Rot. Bonds6

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

4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol (PubChem CID 166367965) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
PubChem CID166367965
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
SMILESOC(CCC1CC1)CNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H23N3OS/c21-12(8-7-11-5-6-11)9-18-16-15-13-3-1-2-4-14(13)22-17(15)20-10-19-16/h10-12,21H,1-9H2,(H,18,19,20)
InChIKeyRIERYCDXWPMGRS-UHFFFAOYSA-N
XLogP3.53
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]cyclopentan-1-ol
CID 133324040
3,3-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butan-1-ol
CID 133332215
2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol
CID 133281344
2,2-dimethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanamide
CID 60507853
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133399813
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
The IUPAC name of 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol (CID 166367965) is 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol.
What is the SMILES notation for 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
The canonical SMILES for 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol is OC(CCC1CC1)CNc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
The InChIKey is RIERYCDXWPMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c21-12(8-7-11-5-6-11)9-18-16-15-13-3-1-2-4-14(13)22-17(15)20-10-19-16/h10-12,21H,1-9H2,(H,18,19,20).
What are the key properties of 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol?
4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol has a molecular weight of 317.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol is sourced from PubChem (CID 166367965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).