(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one

C14H16N2OS — CID 10611381

IUPAC(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
SMILESO=C1NC(=S)N(Cc2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C14H16N2OS/c17-13-11-7-4-8-12(11)16(14(18)15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17,18)/t11-,12+/m1/s1
InChIKeyYBGBSRWQZLSZMQ-NEPJUHHUSA-N
MW260.36 g/mol
LogP2.07
Rot. Bonds2

About (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one

(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one (PubChem CID 10611381) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
PubChem CID10611381
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
SMILESO=C1NC(=S)N(Cc2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C14H16N2OS/c17-13-11-7-4-8-12(11)16(14(18)15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17,18)/t11-,12+/m1/s1
InChIKeyYBGBSRWQZLSZMQ-NEPJUHHUSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one (CID 10611381) is (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one is O=C1NC(=S)N(Cc2ccccc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
The InChIKey is YBGBSRWQZLSZMQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-13-11-7-4-8-12(11)16(14(18)15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17,18)/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one has a molecular weight of 260.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 10611381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).