1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea

C30H22Br2N4S — CID 91937824

IUPAC1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C30H22Br2N4S/c31-19-8-12-27-23(14-19)25(16-33-27)29(26-17-34-28-13-9-20(32)15-24(26)28)18-6-10-22(11-7-18)36-30(37)35-21-4-2-1-3-5-21/h1-17,29,33-34H,(H2,35,36,37)
InChIKeySHNGMJIXFFGIPU-UHFFFAOYSA-N
MW630.41 g/mol
LogP9.16
Rot. Bonds5

About 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea

1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea (PubChem CID 91937824) has the molecular formula C30H22Br2N4S and a molecular weight of 630.41 g/mol. Its IUPAC name is 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea
PubChem CID91937824
Molecular FormulaC30H22Br2N4S
Molecular Weight630.41 g/mol
Exact Mass627.99
IUPAC Name1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C30H22Br2N4S/c31-19-8-12-27-23(14-19)25(16-33-27)29(26-17-34-28-13-9-20(32)15-24(26)28)18-6-10-22(11-7-18)36-30(37)35-21-4-2-1-3-5-21/h1-17,29,33-34H,(H2,35,36,37)
InChIKeySHNGMJIXFFGIPU-UHFFFAOYSA-N
XLogP9.16
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.41
LogP ≤ 59.16
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(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea (CID 91937824) is 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
The InChIKey is SHNGMJIXFFGIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2N4S/c31-19-8-12-27-23(14-19)25(16-33-27)29(26-17-34-28-13-9-20(32)15-24(26)28)18-6-10-22(11-7-18)36-30(37)35-21-4-2-1-3-5-21/h1-17,29,33-34H,(H2,35,36,37).
What are the key properties of 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea?
1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea has a molecular weight of 630.41 g/mol, XLogP of 9.16, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 91937824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).