1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea

C30H23N5O2S — CID 91937845

IUPAC1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C30H23N5O2S/c36-35(37)22-14-12-20(13-15-22)33-30(38)34-21-7-5-6-19(16-21)29(25-17-31-27-10-3-1-8-23(25)27)26-18-32-28-11-4-2-9-24(26)28/h1-18,29,31-32H,(H2,33,34,38)
InChIKeySTBOANRNQCGKLC-UHFFFAOYSA-N
MW517.61 g/mol
LogP7.55
Rot. Bonds6

About 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea

1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea (PubChem CID 91937845) has the molecular formula C30H23N5O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea
PubChem CID91937845
Molecular FormulaC30H23N5O2S
Molecular Weight517.61 g/mol
Exact Mass517.16
IUPAC Name1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C30H23N5O2S/c36-35(37)22-14-12-20(13-15-22)33-30(38)34-21-7-5-6-19(16-21)29(25-17-31-27-10-3-1-8-23(25)27)26-18-32-28-11-4-2-9-24(26)28/h1-18,29,31-32H,(H2,33,34,38)
InChIKeySTBOANRNQCGKLC-UHFFFAOYSA-N
XLogP7.55
TPSA98.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea (CID 91937845) is 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is STBOANRNQCGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S/c36-35(37)22-14-12-20(13-15-22)33-30(38)34-21-7-5-6-19(16-21)29(25-17-31-27-10-3-1-8-23(25)27)26-18-32-28-11-4-2-9-24(26)28/h1-18,29,31-32H,(H2,33,34,38).
What are the key properties of 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea?
1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 517.61 g/mol, XLogP of 7.55, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(1H-indol-3-yl)methyl]phenyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 91937845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).