8-methoxy-2-oxochromene-3-carboxamide;methylthiourea

C13H15N3O4S — CID 21235892

IUPAC8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
SMILESCNC(N)=S.COc1cccc2cc(C(N)=O)c(=O)oc12
InChIInChI=1S/C11H9NO4.C2H6N2S/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8;1-4-2(3)5/h2-5H,1H3,(H2,12,13);1H3,(H3,3,4,5)
InChIKeyYJRZOVCHSLSIIE-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.35
Rot. Bonds2

About 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea

8-methoxy-2-oxochromene-3-carboxamide;methylthiourea (PubChem CID 21235892) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea.

Molecular Properties

Compound Name8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
PubChem CID21235892
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
SMILESCNC(N)=S.COc1cccc2cc(C(N)=O)c(=O)oc12
InChIInChI=1S/C11H9NO4.C2H6N2S/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8;1-4-2(3)5/h2-5H,1H3,(H2,12,13);1H3,(H3,3,4,5)
InChIKeyYJRZOVCHSLSIIE-UHFFFAOYSA-N
XLogP0.35
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-carbamoylanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23964198
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90580558
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
7-methoxy-N-methyl-1-benzofuran-2-carboxamide
CID 53281820
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea?
The IUPAC name of 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea (CID 21235892) is 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea.
What is the SMILES notation for 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea?
The canonical SMILES for 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea is CNC(N)=S.COc1cccc2cc(C(N)=O)c(=O)oc12.
What is the InChIKey of 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea?
The InChIKey is YJRZOVCHSLSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4.C2H6N2S/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8;1-4-2(3)5/h2-5H,1H3,(H2,12,13);1H3,(H3,3,4,5).
What are the key properties of 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea?
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea has a molecular weight of 309.35 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-oxochromene-3-carboxamide;methylthiourea is sourced from PubChem (CID 21235892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).