[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea

C12H10N4O4S — CID 4033576

IUPAC[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C12H10N4O4S/c1-6(14-15-12(13)21)9-5-7-4-8(16(18)19)2-3-10(7)20-11(9)17/h2-5H,1H3,(H3,13,15,21)
InChIKeyWQCUEUQBFUJXHM-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.26
Rot. Bonds3

About [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea

[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea (PubChem CID 4033576) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
PubChem CID4033576
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C12H10N4O4S/c1-6(14-15-12(13)21)9-5-7-4-8(16(18)19)2-3-10(7)20-11(9)17/h2-5H,1H3,(H3,13,15,21)
InChIKeyWQCUEUQBFUJXHM-UHFFFAOYSA-N
XLogP1.26
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea?
The IUPAC name of [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea (CID 4033576) is [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea.
What is the SMILES notation for [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea?
The canonical SMILES for [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea is CC(=NNC(N)=S)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea?
The InChIKey is WQCUEUQBFUJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-6(14-15-12(13)21)9-5-7-4-8(16(18)19)2-3-10(7)20-11(9)17/h2-5H,1H3,(H3,13,15,21).
What are the key properties of [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea?
[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea has a molecular weight of 306.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea is sourced from PubChem (CID 4033576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).