[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

C20H24BrNO4S2 — CID 10323124

IUPAC[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N(C)C)c2oc1=O
InChIInChI=1S/C20H24BrNO4S2/c1-6-7-8-12-10(2)13-9-14(21)17(24)15(18(13)26-19(12)25)16(23)11(3)28-20(27)22(4)5/h9,11,24H,6-8H2,1-5H3
InChIKeyHHGONSYCQZGWPN-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.06
Rot. Bonds6

About [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 10323124) has the molecular formula C20H24BrNO4S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
PubChem CID10323124
Molecular FormulaC20H24BrNO4S2
Molecular Weight486.45 g/mol
Exact Mass485.03
IUPAC Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N(C)C)c2oc1=O
InChIInChI=1S/C20H24BrNO4S2/c1-6-7-8-12-10(2)13-9-14(21)17(24)15(18(13)26-19(12)25)16(23)11(3)28-20(27)22(4)5/h9,11,24H,6-8H2,1-5H3
InChIKeyHHGONSYCQZGWPN-UHFFFAOYSA-N
XLogP5.06
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (CID 10323124) is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is CCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N(C)C)c2oc1=O.
What is the InChIKey of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is HHGONSYCQZGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4S2/c1-6-7-8-12-10(2)13-9-14(21)17(24)15(18(13)26-19(12)25)16(23)11(3)28-20(27)22(4)5/h9,11,24H,6-8H2,1-5H3.
What are the key properties of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 486.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 10323124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).