S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate

C18H11NO4S — CID 142850007

IUPACS-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate
SMILESNC(=O)S/C(C=O)=C\c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11NO4S/c19-18(23)24-11(9-20)7-10-5-6-14-15(8-10)17(22)13-4-2-1-3-12(13)16(14)21/h1-9H,(H2,19,23)/b11-7-
InChIKeyWGAKHJPBRLEEFU-XFFZJAGNSA-N
MW337.36 g/mol
LogP2.81
Rot. Bonds3

About S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate

S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate (PubChem CID 142850007) has the molecular formula C18H11NO4S and a molecular weight of 337.36 g/mol. Its IUPAC name is S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate.

Molecular Properties

Compound NameS-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate
PubChem CID142850007
Molecular FormulaC18H11NO4S
Molecular Weight337.36 g/mol
Exact Mass337.04
IUPAC NameS-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate
SMILESNC(=O)S/C(C=O)=C\c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11NO4S/c19-18(23)24-11(9-20)7-10-5-6-14-15(8-10)17(22)13-4-2-1-3-12(13)16(14)21/h1-9H,(H2,19,23)/b11-7-
InChIKeyWGAKHJPBRLEEFU-XFFZJAGNSA-N
XLogP2.81
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate
CID 7324714
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
2-[2-(4-aminophenyl)ethenyl]anthracene-9,10-dione
CID 175395757
2,7-bis(2,2-diphenylethenyl)fluoren-9-one
CID 86012189
anthracene-9,10-dione;carbamic acid
CID 70556478
2-[2-(2-hydroxyphenyl)ethenyl]anthracene-9,10-dione
CID 175395708
anthracene-9,10-dione;prop-2-enamide
CID 67819663
S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate
CID 142883774
2-(4-hydroxybut-1-enyl)fluoren-9-one
CID 170477537
2-(4-aminobut-1-enyl)fluoren-9-one
CID 170487895
2-hydroxyanthracene-9,10-dione
CID 11796
7-acetyl-9-oxofluorene-2-carbaldehyde
CID 145345524

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate?
The IUPAC name of S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate (CID 142850007) is S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate.
What is the SMILES notation for S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate?
The canonical SMILES for S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate is NC(=O)S/C(C=O)=C\c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate?
The InChIKey is WGAKHJPBRLEEFU-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H11NO4S/c19-18(23)24-11(9-20)7-10-5-6-14-15(8-10)17(22)13-4-2-1-3-12(13)16(14)21/h1-9H,(H2,19,23)/b11-7-.
What are the key properties of S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate?
S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate has a molecular weight of 337.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-(9,10-dioxoanthracen-2-yl)-3-oxoprop-1-en-2-yl] carbamothioate is sourced from PubChem (CID 142850007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).