1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea

C32H27BrN4S — CID 91937836

IUPAC1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
SMILESCc1cccc2c(C(c3ccc(NC(=S)Nc4cccc(Br)c4)cc3)c3c[nH]c4c(C)cccc34)c[nH]c12
InChIInChI=1S/C32H27BrN4S/c1-19-6-3-10-25-27(17-34-30(19)25)29(28-18-35-31-20(2)7-4-11-26(28)31)21-12-14-23(15-13-21)36-32(38)37-24-9-5-8-22(33)16-24/h3-18,29,34-35H,1-2H3,(H2,36,37,38)
InChIKeyMSGXGTRDMVUSQC-UHFFFAOYSA-N
MW579.57 g/mol
LogP9.02
Rot. Bonds5

About 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea

1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (PubChem CID 91937836) has the molecular formula C32H27BrN4S and a molecular weight of 579.57 g/mol. Its IUPAC name is 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
PubChem CID91937836
Molecular FormulaC32H27BrN4S
Molecular Weight579.57 g/mol
Exact Mass578.11
IUPAC Name1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
SMILESCc1cccc2c(C(c3ccc(NC(=S)Nc4cccc(Br)c4)cc3)c3c[nH]c4c(C)cccc34)c[nH]c12
InChIInChI=1S/C32H27BrN4S/c1-19-6-3-10-25-27(17-34-30(19)25)29(28-18-35-31-20(2)7-4-11-26(28)31)21-12-14-23(15-13-21)36-32(38)37-24-9-5-8-22(33)16-24/h3-18,29,34-35H,1-2H3,(H2,36,37,38)
InChIKeyMSGXGTRDMVUSQC-UHFFFAOYSA-N
XLogP9.02
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
CID 118855499
1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 9234986
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
CID 9237503

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The IUPAC name of 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (CID 91937836) is 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The canonical SMILES for 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is Cc1cccc2c(C(c3ccc(NC(=S)Nc4cccc(Br)c4)cc3)c3c[nH]c4c(C)cccc34)c[nH]c12.
What is the InChIKey of 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
The InChIKey is MSGXGTRDMVUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4S/c1-19-6-3-10-25-27(17-34-30(19)25)29(28-18-35-31-20(2)7-4-11-26(28)31)21-12-14-23(15-13-21)36-32(38)37-24-9-5-8-22(33)16-24/h3-18,29,34-35H,1-2H3,(H2,36,37,38).
What are the key properties of 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea?
1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea has a molecular weight of 579.57 g/mol, XLogP of 9.02, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(7-methyl-1H-indol-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is sourced from PubChem (CID 91937836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).