1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea

C21H19N5S — CID 122223048

IUPAC1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea
SMILESS=C(NCCNc1ccnc2c1ccc1cccnc12)Nc1ccccc1
InChIInChI=1S/C21H19N5S/c27-21(26-16-6-2-1-3-7-16)25-14-13-22-18-10-12-24-20-17(18)9-8-15-5-4-11-23-19(15)20/h1-12H,13-14H2,(H,22,24)(H2,25,26,27)
InChIKeyXDYXVECJTFCVMS-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.18
Rot. Bonds5

About 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea

1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea (PubChem CID 122223048) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea
PubChem CID122223048
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea
SMILESS=C(NCCNc1ccnc2c1ccc1cccnc12)Nc1ccccc1
InChIInChI=1S/C21H19N5S/c27-21(26-16-6-2-1-3-7-16)25-14-13-22-18-10-12-24-20-17(18)9-8-15-5-4-11-23-19(15)20/h1-12H,13-14H2,(H,22,24)(H2,25,26,27)
InChIKeyXDYXVECJTFCVMS-UHFFFAOYSA-N
XLogP4.18
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea (CID 122223048) is 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea is S=C(NCCNc1ccnc2c1ccc1cccnc12)Nc1ccccc1.
What is the InChIKey of 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea?
The InChIKey is XDYXVECJTFCVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c27-21(26-16-6-2-1-3-7-16)25-14-13-22-18-10-12-24-20-17(18)9-8-15-5-4-11-23-19(15)20/h1-12H,13-14H2,(H,22,24)(H2,25,26,27).
What are the key properties of 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea?
1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea has a molecular weight of 373.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea is sourced from PubChem (CID 122223048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).