1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea

C30H21N5S — CID 58882302

IUPAC1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccccc45)nc3c2c1
InChIInChI=1S/C30H21N5S/c36-30(32-18-8-2-1-3-9-18)33-19-14-15-21-20-10-4-5-12-23(20)27-28(24(21)16-19)35-29(34-27)25-17-31-26-13-7-6-11-22(25)26/h1-17,31H,(H,34,35)(H2,32,33,36)
InChIKeySPWKVUCUDNARFZ-UHFFFAOYSA-N
MW483.60 g/mol
LogP7.83
Rot. Bonds3

About 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea

1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea (PubChem CID 58882302) has the molecular formula C30H21N5S and a molecular weight of 483.60 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
PubChem CID58882302
Molecular FormulaC30H21N5S
Molecular Weight483.60 g/mol
Exact Mass483.15
IUPAC Name1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccccc45)nc3c2c1
InChIInChI=1S/C30H21N5S/c36-30(32-18-8-2-1-3-9-18)33-19-14-15-21-20-10-4-5-12-23(20)27-28(24(21)16-19)35-29(34-27)25-17-31-26-13-7-6-11-22(25)26/h1-17,31H,(H,34,35)(H2,32,33,36)
InChIKeySPWKVUCUDNARFZ-UHFFFAOYSA-N
XLogP7.83
TPSA68.53 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
The IUPAC name of 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea (CID 58882302) is 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccccc45)nc3c2c1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
The InChIKey is SPWKVUCUDNARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5S/c36-30(32-18-8-2-1-3-9-18)33-19-14-15-21-20-10-4-5-12-23(20)27-28(24(21)16-19)35-29(34-27)25-17-31-26-13-7-6-11-22(25)26/h1-17,31H,(H,34,35)(H2,32,33,36).
What are the key properties of 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea has a molecular weight of 483.60 g/mol, XLogP of 7.83, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea is sourced from PubChem (CID 58882302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).