1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea

C21H12Cl2N4O4S — CID 25017965

IUPAC1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESO=c1c(/C=N/NC(=S)N/N=C/c2coc3ccc(Cl)cc3c2=O)coc2ccc(Cl)cc12
InChIInChI=1S/C21H12Cl2N4O4S/c22-13-1-3-17-15(5-13)19(28)11(9-30-17)7-24-26-21(32)27-25-8-12-10-31-18-4-2-14(23)6-16(18)20(12)29/h1-10H,(H2,26,27,32)/b24-7+,25-8+
InChIKeyVCHQHFFAAILGHD-ZVRMNFOGSA-N
MW487.32 g/mol
LogP4.04
Rot. Bonds4

About 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea

1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea (PubChem CID 25017965) has the molecular formula C21H12Cl2N4O4S and a molecular weight of 487.32 g/mol. Its IUPAC name is 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea
PubChem CID25017965
Molecular FormulaC21H12Cl2N4O4S
Molecular Weight487.32 g/mol
Exact Mass486.00
IUPAC Name1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESO=c1c(/C=N/NC(=S)N/N=C/c2coc3ccc(Cl)cc3c2=O)coc2ccc(Cl)cc12
InChIInChI=1S/C21H12Cl2N4O4S/c22-13-1-3-17-15(5-13)19(28)11(9-30-17)7-24-26-21(32)27-25-8-12-10-31-18-4-2-14(23)6-16(18)20(12)29/h1-10H,(H2,26,27,32)/b24-7+,25-8+
InChIKeyVCHQHFFAAILGHD-ZVRMNFOGSA-N
XLogP4.04
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea (CID 25017965) is 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea is O=c1c(/C=N/NC(=S)N/N=C/c2coc3ccc(Cl)cc3c2=O)coc2ccc(Cl)cc12.
What is the InChIKey of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea?
The InChIKey is VCHQHFFAAILGHD-ZVRMNFOGSA-N. The full InChI is InChI=1S/C21H12Cl2N4O4S/c22-13-1-3-17-15(5-13)19(28)11(9-30-17)7-24-26-21(32)27-25-8-12-10-31-18-4-2-14(23)6-16(18)20(12)29/h1-10H,(H2,26,27,32)/b24-7+,25-8+.
What are the key properties of 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea?
1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea has a molecular weight of 487.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 25017965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).