[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea

C18H23N3O3S — CID 135533094

IUPAC[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESCCCCCCc1cc2cc(/C(C)=N/NC(N)=S)c(=O)oc2cc1O
InChIInChI=1S/C18H23N3O3S/c1-3-4-5-6-7-12-8-13-9-14(11(2)20-21-18(19)25)17(23)24-16(13)10-15(12)22/h8-10,22H,3-7H2,1-2H3,(H3,19,21,25)/b20-11+
InChIKeyQPRFOIUWODUGJJ-RGVLZGJSSA-N
MW361.47 g/mol
LogP3.18
Rot. Bonds7

About [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea

[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea (PubChem CID 135533094) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea
PubChem CID135533094
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESCCCCCCc1cc2cc(/C(C)=N/NC(N)=S)c(=O)oc2cc1O
InChIInChI=1S/C18H23N3O3S/c1-3-4-5-6-7-12-8-13-9-14(11(2)20-21-18(19)25)17(23)24-16(13)10-15(12)22/h8-10,22H,3-7H2,1-2H3,(H3,19,21,25)/b20-11+
InChIKeyQPRFOIUWODUGJJ-RGVLZGJSSA-N
XLogP3.18
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea (CID 135533094) is [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea is CCCCCCc1cc2cc(/C(C)=N/NC(N)=S)c(=O)oc2cc1O.
What is the InChIKey of [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
The InChIKey is QPRFOIUWODUGJJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-4-5-6-7-12-8-13-9-14(11(2)20-21-18(19)25)17(23)24-16(13)10-15(12)22/h8-10,22H,3-7H2,1-2H3,(H3,19,21,25)/b20-11+.
What are the key properties of [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea?
[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea has a molecular weight of 361.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135533094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).