N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine

C16H20N4S — CID 15399128

IUPACN,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine
SMILESCCN(CC)CCSc1ncc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C16H20N4S/c1-3-20(4-2)9-10-21-16-17-11-13-12-7-5-6-8-14(12)18-15(13)19-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)
InChIKeyFSGOJBUSBIGBNI-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.55
Rot. Bonds6

About N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine

N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine (PubChem CID 15399128) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine
PubChem CID15399128
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine
SMILESCCN(CC)CCSc1ncc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C16H20N4S/c1-3-20(4-2)9-10-21-16-17-11-13-12-7-5-6-8-14(12)18-15(13)19-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)
InChIKeyFSGOJBUSBIGBNI-UHFFFAOYSA-N
XLogP3.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine?
The IUPAC name of N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine (CID 15399128) is N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine is CCN(CC)CCSc1ncc2c(n1)[nH]c1ccccc12.
What is the InChIKey of N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine?
The InChIKey is FSGOJBUSBIGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-3-20(4-2)9-10-21-16-17-11-13-12-7-5-6-8-14(12)18-15(13)19-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine?
N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(9H-pyrimido[4,5-b]indol-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 15399128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).