N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

C18H23N3OS2 — CID 1144533

IUPACN-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)NC1CCCCC1
InChIInChI=1S/C18H23N3OS2/c22-15(21-12-6-2-1-3-7-12)10-23-17-16-13-8-4-5-9-14(13)24-18(16)20-11-19-17/h11-12H,1-10H2,(H,21,22)
InChIKeyVFOKBLRQBSFCQT-UHFFFAOYSA-N
MW361.54 g/mol
LogP4.11
Rot. Bonds4

About N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (PubChem CID 1144533) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
PubChem CID1144533
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC NameN-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)NC1CCCCC1
InChIInChI=1S/C18H23N3OS2/c22-15(21-12-6-2-1-3-7-12)10-23-17-16-13-8-4-5-9-14(13)24-18(16)20-11-19-17/h11-12H,1-10H2,(H,21,22)
InChIKeyVFOKBLRQBSFCQT-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The IUPAC name of N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (CID 1144533) is N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is O=C(CSc1ncnc2sc3c(c12)CCCC3)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The InChIKey is VFOKBLRQBSFCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c22-15(21-12-6-2-1-3-7-12)10-23-17-16-13-8-4-5-9-14(13)24-18(16)20-11-19-17/h11-12H,1-10H2,(H,21,22).
What are the key properties of N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide has a molecular weight of 361.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 1144533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).