N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide

C18H24N2O4S — CID 10570787

IUPACN-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide
SMILESCCN(CC)CCNC(=S)c1cc2c(OC)cc(OC)cc2oc1=O
InChIInChI=1S/C18H24N2O4S/c1-5-20(6-2)8-7-19-17(25)14-11-13-15(23-4)9-12(22-3)10-16(13)24-18(14)21/h9-11H,5-8H2,1-4H3,(H,19,25)
InChIKeyJYYMYHXBXQLFEO-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.42
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide

N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide (PubChem CID 10570787) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide
PubChem CID10570787
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide
SMILESCCN(CC)CCNC(=S)c1cc2c(OC)cc(OC)cc2oc1=O
InChIInChI=1S/C18H24N2O4S/c1-5-20(6-2)8-7-19-17(25)14-11-13-15(23-4)9-12(22-3)10-16(13)24-18(14)21/h9-11H,5-8H2,1-4H3,(H,19,25)
InChIKeyJYYMYHXBXQLFEO-UHFFFAOYSA-N
XLogP2.42
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.42
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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Related Compounds

ethane;methyl 3-[4-(5,7-dimethoxy-2-oxochromene-3-carbonyl)phenyl]propanoate
CID 142605306
3-(5,7-dimethoxy-2-oxochromene-3-carbonyl)-5-methoxy-2-oxochromene-7-carbaldehyde
CID 134251996
5,7-dimethoxy-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
CID 11089072
5,7-dimethoxy-3-[(E)-3-methoxy-3-phenylprop-2-enoyl]chromen-2-one
CID 173186263
5,7-dimethoxy-3-(4-tetradecan-6-ylbenzoyl)chromen-2-one
CID 167410093
5,7-dimethoxy-3-phenylchromen-2-one
CID 10493138
N-[4-(diethylamino)butyl]-2-(7-methoxy-2-oxochromen-4-yl)acetamide;hydrochloride
CID 134111790
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072
3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one
CID 169099666
7-[2-(diethylamino)ethoxy]-4-hydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 141398776
N-[2-(dimethylamino)ethyl]-2,4,6-trimethoxybenzamide
CID 110764619
3-[4-[[4-(5,7-dimethoxy-2-oxochromen-3-yl)phenyl]-dimethylsilyl]phenyl]-5,7-dimethoxychromen-2-one
CID 163504792

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide (CID 10570787) is N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide is CCN(CC)CCNC(=S)c1cc2c(OC)cc(OC)cc2oc1=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide?
The InChIKey is JYYMYHXBXQLFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-5-20(6-2)8-7-19-17(25)14-11-13-15(23-4)9-12(22-3)10-16(13)24-18(14)21/h9-11H,5-8H2,1-4H3,(H,19,25).
What are the key properties of N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide?
N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide has a molecular weight of 364.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5,7-dimethoxy-2-oxochromene-3-carbothioamide is sourced from PubChem (CID 10570787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).