(7-chloro-9-oxothioxanthen-2-yl)thiourea

C14H9ClN2OS2 — CID 169357317

IUPAC(7-chloro-9-oxothioxanthen-2-yl)thiourea
SMILESNC(=S)Nc1ccc2sc3ccc(Cl)cc3c(=O)c2c1
InChIInChI=1S/C14H9ClN2OS2/c15-7-1-3-11-9(5-7)13(18)10-6-8(17-14(16)19)2-4-12(10)20-11/h1-6H,(H3,16,17,19)
InChIKeyTZDHVUDNSHHNCD-UHFFFAOYSA-N
MW320.83 g/mol
LogP3.72
Rot. Bonds1

About (7-chloro-9-oxothioxanthen-2-yl)thiourea

(7-chloro-9-oxothioxanthen-2-yl)thiourea (PubChem CID 169357317) has the molecular formula C14H9ClN2OS2 and a molecular weight of 320.83 g/mol. Its IUPAC name is (7-chloro-9-oxothioxanthen-2-yl)thiourea.

Molecular Properties

Compound Name(7-chloro-9-oxothioxanthen-2-yl)thiourea
PubChem CID169357317
Molecular FormulaC14H9ClN2OS2
Molecular Weight320.83 g/mol
Exact Mass319.98
IUPAC Name(7-chloro-9-oxothioxanthen-2-yl)thiourea
SMILESNC(=S)Nc1ccc2sc3ccc(Cl)cc3c(=O)c2c1
InChIInChI=1S/C14H9ClN2OS2/c15-7-1-3-11-9(5-7)13(18)10-6-8(17-14(16)19)2-4-12(10)20-11/h1-6H,(H3,16,17,19)
InChIKeyTZDHVUDNSHHNCD-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-9-oxothioxanthen-2-yl)thiourea?
The IUPAC name of (7-chloro-9-oxothioxanthen-2-yl)thiourea (CID 169357317) is (7-chloro-9-oxothioxanthen-2-yl)thiourea.
What is the SMILES notation for (7-chloro-9-oxothioxanthen-2-yl)thiourea?
The canonical SMILES for (7-chloro-9-oxothioxanthen-2-yl)thiourea is NC(=S)Nc1ccc2sc3ccc(Cl)cc3c(=O)c2c1.
What is the InChIKey of (7-chloro-9-oxothioxanthen-2-yl)thiourea?
The InChIKey is TZDHVUDNSHHNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS2/c15-7-1-3-11-9(5-7)13(18)10-6-8(17-14(16)19)2-4-12(10)20-11/h1-6H,(H3,16,17,19).
What are the key properties of (7-chloro-9-oxothioxanthen-2-yl)thiourea?
(7-chloro-9-oxothioxanthen-2-yl)thiourea has a molecular weight of 320.83 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-9-oxothioxanthen-2-yl)thiourea is sourced from PubChem (CID 169357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).