1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea

C17H11Cl2N3O3S — CID 9317388

IUPAC1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C17H11Cl2N3O3S/c18-9-1-4-11(5-2-9)20-17(26)22-21-16(24)15-8-13(23)12-7-10(19)3-6-14(12)25-15/h1-8H,(H,21,24)(H2,20,22,26)
InChIKeyKOFFCBLKMWLAIJ-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.73
Rot. Bonds2

About 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea

1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 9317388) has the molecular formula C17H11Cl2N3O3S and a molecular weight of 408.27 g/mol. Its IUPAC name is 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID9317388
Molecular FormulaC17H11Cl2N3O3S
Molecular Weight408.27 g/mol
Exact Mass406.99
IUPAC Name1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C17H11Cl2N3O3S/c18-9-1-4-11(5-2-9)20-17(26)22-21-16(24)15-8-13(23)12-7-10(19)3-6-14(12)25-15/h1-8H,(H,21,24)(H2,20,22,26)
InChIKeyKOFFCBLKMWLAIJ-UHFFFAOYSA-N
XLogP3.73
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea (CID 9317388) is 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is KOFFCBLKMWLAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3S/c18-9-1-4-11(5-2-9)20-17(26)22-21-16(24)15-8-13(23)12-7-10(19)3-6-14(12)25-15/h1-8H,(H,21,24)(H2,20,22,26).
What are the key properties of 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 408.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 9317388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).