1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea

C30H21BrCl2N4S — CID 91937829

IUPAC1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C30H21BrCl2N4S/c31-18-2-1-3-22(12-18)37-30(38)36-21-8-4-17(5-9-21)29(25-15-34-27-10-6-19(32)13-23(25)27)26-16-35-28-11-7-20(33)14-24(26)28/h1-16,29,34-35H,(H2,36,37,38)
InChIKeyURDLGKKDHROVGE-UHFFFAOYSA-N
MW620.40 g/mol
LogP9.71
Rot. Bonds5

About 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea

1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (PubChem CID 91937829) has the molecular formula C30H21BrCl2N4S and a molecular weight of 620.40 g/mol. Its IUPAC name is 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
PubChem CID91937829
Molecular FormulaC30H21BrCl2N4S
Molecular Weight620.40 g/mol
Exact Mass618.00
IUPAC Name1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
SMILESS=C(Nc1ccc(C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C30H21BrCl2N4S/c31-18-2-1-3-22(12-18)37-30(38)36-21-8-4-17(5-9-21)29(25-15-34-27-10-6-19(32)13-23(25)27)26-16-35-28-11-7-20(33)14-24(26)28/h1-16,29,34-35H,(H2,36,37,38)
InChIKeyURDLGKKDHROVGE-UHFFFAOYSA-N
XLogP9.71
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.40
LogP ≤ 59.71
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-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The IUPAC name of 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (CID 91937829) is 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The canonical SMILES for 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is S=C(Nc1ccc(C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The InChIKey is URDLGKKDHROVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrCl2N4S/c31-18-2-1-3-22(12-18)37-30(38)36-21-8-4-17(5-9-21)29(25-15-34-27-10-6-19(32)13-23(25)27)26-16-35-28-11-7-20(33)14-24(26)28/h1-16,29,34-35H,(H2,36,37,38).
What are the key properties of 1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
1-[4-[bis(5-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea has a molecular weight of 620.40 g/mol, XLogP of 9.71, 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-chloro-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is sourced from PubChem (CID 91937829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).