1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea

C32H24N4S — CID 157056388

IUPAC1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea
SMILESCc1[nH]c2ccccc2c1C1=Nc2c(c3cc(NC(=S)Nc4ccccc4)ccc3c3ccccc23)C1
InChIInChI=1S/C32H24N4S/c1-19-30(25-13-7-8-14-28(25)33-19)29-18-27-26-17-21(35-32(37)34-20-9-3-2-4-10-20)15-16-23(26)22-11-5-6-12-24(22)31(27)36-29/h2-17,33H,18H2,1H3,(H2,34,35,37)
InChIKeyJRFQDXYGOVBLJM-UHFFFAOYSA-N
MW496.64 g/mol
LogP8.27
Rot. Bonds3

About 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea

1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea (PubChem CID 157056388) has the molecular formula C32H24N4S and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea
PubChem CID157056388
Molecular FormulaC32H24N4S
Molecular Weight496.64 g/mol
Exact Mass496.17
IUPAC Name1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea
SMILESCc1[nH]c2ccccc2c1C1=Nc2c(c3cc(NC(=S)Nc4ccccc4)ccc3c3ccccc23)C1
InChIInChI=1S/C32H24N4S/c1-19-30(25-13-7-8-14-28(25)33-19)29-18-27-26-17-21(35-32(37)34-20-9-3-2-4-10-20)15-16-23(26)22-11-5-6-12-24(22)31(27)36-29/h2-17,33H,18H2,1H3,(H2,34,35,37)
InChIKeyJRFQDXYGOVBLJM-UHFFFAOYSA-N
XLogP8.27
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 58.27
H-Bond Donors ≤ 53
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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Related Compounds

1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
CID 143655481
5-bromo-2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrole-5-carboxylic acid;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrole-5-carboxylic acid;2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrole-5-carboxylic acid
CID 161334645
1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
CID 58882302
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
CID 836716
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
2-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1H-indole-3-carboxamide
CID 24676897
1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea
CID 136646624
1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
CID 34883375
1-(9H-carbazol-3-yl)-3-(4-methylphenyl)urea
CID 144925819
4-methyl-2-oxo-N-phenyl-1H-quinoline-3-carboxamide
CID 24951306
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 43952983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea?
The IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea (CID 157056388) is 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea is Cc1[nH]c2ccccc2c1C1=Nc2c(c3cc(NC(=S)Nc4ccccc4)ccc3c3ccccc23)C1.
What is the InChIKey of 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea?
The InChIKey is JRFQDXYGOVBLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4S/c1-19-30(25-13-7-8-14-28(25)33-19)29-18-27-26-17-21(35-32(37)34-20-9-3-2-4-10-20)15-16-23(26)22-11-5-6-12-24(22)31(27)36-29/h2-17,33H,18H2,1H3,(H2,34,35,37).
What are the key properties of 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea?
1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea has a molecular weight of 496.64 g/mol, XLogP of 8.27, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea is sourced from PubChem (CID 157056388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).