1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea

C15H16N2O4S — CID 20831982

IUPAC1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea
SMILESCCCCNC(=O)NS/C=C1\C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C15H16N2O4S/c1-2-3-8-16-15(20)17-22-9-11-13(18)10-6-4-5-7-12(10)21-14(11)19/h4-7,9H,2-3,8H2,1H3,(H2,16,17,20)/b11-9-
InChIKeyGMKSNWJMQLXUHK-LUAWRHEFSA-N
MW320.37 g/mol
LogP2.42
Rot. Bonds5

About 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea

1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea (PubChem CID 20831982) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea
PubChem CID20831982
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea
SMILESCCCCNC(=O)NS/C=C1\C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C15H16N2O4S/c1-2-3-8-16-15(20)17-22-9-11-13(18)10-6-4-5-7-12(10)21-14(11)19/h4-7,9H,2-3,8H2,1H3,(H2,16,17,20)/b11-9-
InChIKeyGMKSNWJMQLXUHK-LUAWRHEFSA-N
XLogP2.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea?
The IUPAC name of 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea (CID 20831982) is 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea.
What is the SMILES notation for 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea?
The canonical SMILES for 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea is CCCCNC(=O)NS/C=C1\C(=O)Oc2ccccc2C1=O.
What is the InChIKey of 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea?
The InChIKey is GMKSNWJMQLXUHK-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-2-3-8-16-15(20)17-22-9-11-13(18)10-6-4-5-7-12(10)21-14(11)19/h4-7,9H,2-3,8H2,1H3,(H2,16,17,20)/b11-9-.
What are the key properties of 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea?
1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea has a molecular weight of 320.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]sulfanylurea is sourced from PubChem (CID 20831982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).