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

C31H25N5S — CID 143655481

IUPAC1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
SMILESCc1[nH]c2ccccc2c1C1Nc2c(c3cc(NC(=S)Nc4ccccc4)ccc3c3ccccc23)N1
InChIInChI=1S/C31H25N5S/c1-18-27(24-13-7-8-14-26(24)32-18)30-35-28-23-12-6-5-11-21(23)22-16-15-20(17-25(22)29(28)36-30)34-31(37)33-19-9-3-2-4-10-19/h2-17,30,32,35-36H,1H3,(H2,33,34,37)
InChIKeyIMGZKXXBKJJPIM-UHFFFAOYSA-N
MW499.64 g/mol
LogP8.13
Rot. Bonds3

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

1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea (PubChem CID 143655481) has the molecular formula C31H25N5S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
PubChem CID143655481
Molecular FormulaC31H25N5S
Molecular Weight499.64 g/mol
Exact Mass499.18
IUPAC Name1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
SMILESCc1[nH]c2ccccc2c1C1Nc2c(c3cc(NC(=S)Nc4ccccc4)ccc3c3ccccc23)N1
InChIInChI=1S/C31H25N5S/c1-18-27(24-13-7-8-14-26(24)32-18)30-35-28-23-12-6-5-11-21(23)22-16-15-20(17-25(22)29(28)36-30)34-31(37)33-19-9-3-2-4-10-19/h2-17,30,32,35-36H,1H3,(H2,33,34,37)
InChIKeyIMGZKXXBKJJPIM-UHFFFAOYSA-N
XLogP8.13
TPSA63.91 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 58.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-3H-phenanthro[9,10-b]pyrrol-5-yl]-3-phenylthiourea
CID 157056388
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea
CID 92918112
1-[2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea
CID 58882302
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
CID 836716
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
CID 34883375
2-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1H-indole-3-carboxamide
CID 24676897
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
3-(aziridin-2-yl)-2-methyl-1H-indole
CID 82468105

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
The IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea (CID 143655481) is 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea is Cc1[nH]c2ccccc2c1C1Nc2c(c3cc(NC(=S)Nc4ccccc4)ccc3c3ccccc23)N1.
What is the InChIKey of 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
The InChIKey is IMGZKXXBKJJPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5S/c1-18-27(24-13-7-8-14-26(24)32-18)30-35-28-23-12-6-5-11-21(23)22-16-15-20(17-25(22)29(28)36-30)34-31(37)33-19-9-3-2-4-10-19/h2-17,30,32,35-36H,1H3,(H2,33,34,37).
What are the key properties of 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea?
1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea has a molecular weight of 499.64 g/mol, XLogP of 8.13, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea is sourced from PubChem (CID 143655481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).