1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea

C16H13ClN4O2S — CID 3001144

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
SMILESO=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
InChIKeyHDMIEYWFCFYJJE-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.32
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea (PubChem CID 3001144) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
PubChem CID3001144
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
SMILESO=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
InChIKeyHDMIEYWFCFYJJE-UHFFFAOYSA-N
XLogP2.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea (CID 3001144) is 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea is O=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The InChIKey is HDMIEYWFCFYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea has a molecular weight of 360.83 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).