2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide

C12H17N3OS2 — CID 71019117

IUPAC2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide
SMILESCSc1nc(SC)c2c(n1)C(C(N)=O)CCCC2
InChIInChI=1S/C12H17N3OS2/c1-17-11-8-6-4-3-5-7(10(13)16)9(8)14-12(15-11)18-2/h7H,3-6H2,1-2H3,(H2,13,16)
InChIKeyZUKYAKBHKLZYNS-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.22
Rot. Bonds3

About 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide

2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide (PubChem CID 71019117) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide
PubChem CID71019117
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide
SMILESCSc1nc(SC)c2c(n1)C(C(N)=O)CCCC2
InChIInChI=1S/C12H17N3OS2/c1-17-11-8-6-4-3-5-7(10(13)16)9(8)14-12(15-11)18-2/h7H,3-6H2,1-2H3,(H2,13,16)
InChIKeyZUKYAKBHKLZYNS-UHFFFAOYSA-N
XLogP2.22
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
The IUPAC name of 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide (CID 71019117) is 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
The canonical SMILES for 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide is CSc1nc(SC)c2c(n1)C(C(N)=O)CCCC2.
What is the InChIKey of 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
The InChIKey is ZUKYAKBHKLZYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-17-11-8-6-4-3-5-7(10(13)16)9(8)14-12(15-11)18-2/h7H,3-6H2,1-2H3,(H2,13,16).
What are the key properties of 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide?
2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide has a molecular weight of 283.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-9-carboxamide is sourced from PubChem (CID 71019117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).