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

C17H18N4OS — CID 4583893

IUPAC2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCc1nc(NN=Cc2ccco2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H18N4OS/c1-2-14-19-16(21-18-10-11-6-5-9-22-11)15-12-7-3-4-8-13(12)23-17(15)20-14/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyKBGBFNMEBBJJQE-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.17
Rot. Bonds4

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

2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 4583893) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID4583893
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCc1nc(NN=Cc2ccco2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H18N4OS/c1-2-14-19-16(21-18-10-11-6-5-9-22-11)15-12-7-3-4-8-13(12)23-17(15)20-14/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyKBGBFNMEBBJJQE-UHFFFAOYSA-N
XLogP4.17
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_F(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-(furan-3-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5183920
4-[(E)-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135646960
N-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55044675
10-(furan-2-yl)-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63486599
4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
CID 42992158
10-butyl-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 79412588
10-benzyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965930
10-[(Z)-2-(furan-2-yl)ethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 92966133
N,2-dipropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 63485548
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3786070

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 4583893) is 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCc1nc(NN=Cc2ccco2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KBGBFNMEBBJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-14-19-16(21-18-10-11-6-5-9-22-11)15-12-7-3-4-8-13(12)23-17(15)20-14/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20,21).
What are the key properties of 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 326.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4583893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).