2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone

C14H12ClN3OS — CID 118715878

IUPAC2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)[C@@H]1Cc2cncn2C(=S)N1
InChIInChI=1S/C14H12ClN3OS/c15-10-3-1-9(2-4-10)5-13(19)12-6-11-7-16-8-18(11)14(20)17-12/h1-4,7-8,12H,5-6H2,(H,17,20)/t12-/m0/s1
InChIKeyDMKGRHALUCQBAU-LBPRGKRZSA-N
MW305.79 g/mol
LogP2.00
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone

2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (PubChem CID 118715878) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
PubChem CID118715878
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)[C@@H]1Cc2cncn2C(=S)N1
InChIInChI=1S/C14H12ClN3OS/c15-10-3-1-9(2-4-10)5-13(19)12-6-11-7-16-8-18(11)14(20)17-12/h1-4,7-8,12H,5-6H2,(H,17,20)/t12-/m0/s1
InChIKeyDMKGRHALUCQBAU-LBPRGKRZSA-N
XLogP2.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone (CID 118715878) is 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is O=C(Cc1ccc(Cl)cc1)[C@@H]1Cc2cncn2C(=S)N1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
The InChIKey is DMKGRHALUCQBAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-10-3-1-9(2-4-10)5-13(19)12-6-11-7-16-8-18(11)14(20)17-12/h1-4,7-8,12H,5-6H2,(H,17,20)/t12-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone?
2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone has a molecular weight of 305.79 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(7S)-5-sulfanylidene-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 118715878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).