N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

C14H23N3S — CID 107385270

IUPACN-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCCNC1CCCCc2nc(CSCC)ncc21
InChIInChI=1S/C14H23N3S/c1-3-15-12-7-5-6-8-13-11(12)9-16-14(17-13)10-18-4-2/h9,12,15H,3-8,10H2,1-2H3
InChIKeyBRGZAJQZGBFPDY-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.11
Rot. Bonds5

About N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107385270) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107385270
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC NameN-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCCNC1CCCCc2nc(CSCC)ncc21
InChIInChI=1S/C14H23N3S/c1-3-15-12-7-5-6-8-13-11(12)9-16-14(17-13)10-18-4-2/h9,12,15H,3-8,10H2,1-2H3
InChIKeyBRGZAJQZGBFPDY-UHFFFAOYSA-N
XLogP3.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107385270) is N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is CCNC1CCCCc2nc(CSCC)ncc21.
What is the InChIKey of N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is BRGZAJQZGBFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-3-15-12-7-5-6-8-13-11(12)9-16-14(17-13)10-18-4-2/h9,12,15H,3-8,10H2,1-2H3.
What are the key properties of N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 265.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107385270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).