[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea

C16H20N4O2S — CID 5403478

IUPAC[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea
SMILESCCN(CC)c1ccc2cc(/C(C)=N\NC(N)=S)c(=O)oc2c1
InChIInChI=1S/C16H20N4O2S/c1-4-20(5-2)12-7-6-11-8-13(10(3)18-19-16(17)23)15(21)22-14(11)9-12/h6-9H,4-5H2,1-3H3,(H3,17,19,23)/b18-10-
InChIKeyDRGHWLNJVCQNKW-ZDLGFXPLSA-N
MW332.43 g/mol
LogP2.20
Rot. Bonds5

About [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea

[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea (PubChem CID 5403478) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea
PubChem CID5403478
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea
SMILESCCN(CC)c1ccc2cc(/C(C)=N\NC(N)=S)c(=O)oc2c1
InChIInChI=1S/C16H20N4O2S/c1-4-20(5-2)12-7-6-11-8-13(10(3)18-19-16(17)23)15(21)22-14(11)9-12/h6-9H,4-5H2,1-3H3,(H3,17,19,23)/b18-10-
InChIKeyDRGHWLNJVCQNKW-ZDLGFXPLSA-N
XLogP2.20
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]benzamide
CID 5452614
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
CID 4033576
N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide
CID 2316813
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
CID 142122971
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
7-(diethylamino)-N-[(2E,5Z)-octa-2,5,7-trien-3-yl]-2-oxochromene-3-carbothioamide
CID 143869143
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea (CID 5403478) is [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea is CCN(CC)c1ccc2cc(/C(C)=N\NC(N)=S)c(=O)oc2c1.
What is the InChIKey of [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea?
The InChIKey is DRGHWLNJVCQNKW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-20(5-2)12-7-6-11-8-13(10(3)18-19-16(17)23)15(21)22-14(11)9-12/h6-9H,4-5H2,1-3H3,(H3,17,19,23)/b18-10-.
What are the key properties of [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea?
[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea has a molecular weight of 332.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea is sourced from PubChem (CID 5403478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).