N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C15H19N3S3 — CID 133348879

IUPACN-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NCC2CSCCS2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H19N3S3/c1-2-4-12-11(3-1)13-14(17-9-18-15(13)21-12)16-7-10-8-19-5-6-20-10/h9-10H,1-8H2,(H,16,17,18)
InChIKeyJDYNPRUPGBLQTE-UHFFFAOYSA-N
MW337.54 g/mol
LogP3.83
Rot. Bonds3

About N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133348879) has the molecular formula C15H19N3S3 and a molecular weight of 337.54 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133348879
Molecular FormulaC15H19N3S3
Molecular Weight337.54 g/mol
Exact Mass337.07
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1nc(NCC2CSCCS2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H19N3S3/c1-2-4-12-11(3-1)13-14(17-9-18-15(13)21-12)16-7-10-8-19-5-6-20-10/h9-10H,1-8H2,(H,16,17,18)
InChIKeyJDYNPRUPGBLQTE-UHFFFAOYSA-N
XLogP3.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-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

Related Compounds

N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2517603
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
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
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
2-[4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]ethanol
CID 133281344
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
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133342107
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133459143
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

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133348879) is N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1nc(NCC2CSCCS2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JDYNPRUPGBLQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S3/c1-2-4-12-11(3-1)13-14(17-9-18-15(13)21-12)16-7-10-8-19-5-6-20-10/h9-10H,1-8H2,(H,16,17,18).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 337.54 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133348879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).