2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H18N6OS3 — CID 27924506

IUPAC2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(CSc2nnc(NCc3ccco3)s2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H18N6OS3/c19-15-14-11-5-1-2-6-12(11)27-16(14)22-13(21-15)9-26-18-24-23-17(28-18)20-8-10-4-3-7-25-10/h3-4,7H,1-2,5-6,8-9H2,(H,20,23)(H2,19,21,22)
InChIKeyRCXWZOABPBGNLT-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.50
Rot. Bonds6

About 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 27924506) has the molecular formula C18H18N6OS3 and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID27924506
Molecular FormulaC18H18N6OS3
Molecular Weight430.58 g/mol
Exact Mass430.07
IUPAC Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(CSc2nnc(NCc3ccco3)s2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H18N6OS3/c19-15-14-11-5-1-2-6-12(11)27-16(14)22-13(21-15)9-26-18-24-23-17(28-18)20-8-10-4-3-7-25-10/h3-4,7H,1-2,5-6,8-9H2,(H,20,23)(H2,19,21,22)
InChIKeyRCXWZOABPBGNLT-UHFFFAOYSA-N
XLogP4.50
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124355
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 27909880
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27914032
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658234
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 30011608
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24558047
5-(1H-benzimidazol-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 18231314
N-(furan-2-ylmethyl)-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46531297
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 36808968
N-[5-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 30389462
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 35422948

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 27924506) is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Nc1nc(CSc2nnc(NCc3ccco3)s2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RCXWZOABPBGNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS3/c19-15-14-11-5-1-2-6-12(11)27-16(14)22-13(21-15)9-26-18-24-23-17(28-18)20-8-10-4-3-7-25-10/h3-4,7H,1-2,5-6,8-9H2,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 27924506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).