1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

C18H22N4OS — CID 4781042

IUPAC1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCN(C)C(CNc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIInChI=1S/C18H22N4OS/c1-22(2)13(14-7-5-9-23-14)10-19-17-16-12-6-3-4-8-15(12)24-18(16)21-11-20-17/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H,19,20,21)
InChIKeyCPPIOCPRIDRRDR-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.88
Rot. Bonds5

About 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 4781042) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
PubChem CID4781042
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCN(C)C(CNc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIInChI=1S/C18H22N4OS/c1-22(2)13(14-7-5-9-23-14)10-19-17-16-12-6-3-4-8-15(12)24-18(16)21-11-20-17/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H,19,20,21)
InChIKeyCPPIOCPRIDRRDR-UHFFFAOYSA-N
XLogP3.88
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (CID 4781042) is 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is CN(C)C(CNc1ncnc2sc3c(c12)CCCC3)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is CPPIOCPRIDRRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-22(2)13(14-7-5-9-23-14)10-19-17-16-12-6-3-4-8-15(12)24-18(16)21-11-20-17/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 342.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 4781042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).