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

C30H24N4S — CID 91937818

IUPAC1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H24N4S/c35-30(33-21-8-2-1-3-9-21)34-22-16-14-20(15-17-22)29(25-18-31-27-12-6-4-10-23(25)27)26-19-32-28-13-7-5-11-24(26)28/h1-19,29,31-32H,(H2,33,34,35)
InChIKeyYSJYDNVXXPFJIF-UHFFFAOYSA-N
MW472.62 g/mol
LogP7.64
Rot. Bonds5

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

1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea (PubChem CID 91937818) has the molecular formula C30H24N4S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea
PubChem CID91937818
Molecular FormulaC30H24N4S
Molecular Weight472.62 g/mol
Exact Mass472.17
IUPAC Name1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H24N4S/c35-30(33-21-8-2-1-3-9-21)34-22-16-14-20(15-17-22)29(25-18-31-27-12-6-4-10-23(25)27)26-19-32-28-13-7-5-11-24(26)28/h1-19,29,31-32H,(H2,33,34,35)
InChIKeyYSJYDNVXXPFJIF-UHFFFAOYSA-N
XLogP7.64
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea (CID 91937818) is 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
The InChIKey is YSJYDNVXXPFJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4S/c35-30(33-21-8-2-1-3-9-21)34-22-16-14-20(15-17-22)29(25-18-31-27-12-6-4-10-23(25)27)26-19-32-28-13-7-5-11-24(26)28/h1-19,29,31-32H,(H2,33,34,35).
What are the key properties of 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea has a molecular weight of 472.62 g/mol, XLogP of 7.64, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 91937818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).