1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea

C24H26Br3N5S — CID 87995760

IUPAC1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
SMILESCN(C)c1cc(NC2CCC(NC(=S)Nc3c(Br)cc(Br)cc3Br)CC2)nc2ccccc12
InChIInChI=1S/C24H26Br3N5S/c1-32(2)21-13-22(30-20-6-4-3-5-17(20)21)28-15-7-9-16(10-8-15)29-24(33)31-23-18(26)11-14(25)12-19(23)27/h3-6,11-13,15-16H,7-10H2,1-2H3,(H,28,30)(H2,29,31,33)
InChIKeyRUEFCLJXBNWRQM-UHFFFAOYSA-N
MW656.29 g/mol
LogP7.30
Rot. Bonds5

About 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea

1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea (PubChem CID 87995760) has the molecular formula C24H26Br3N5S and a molecular weight of 656.29 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
PubChem CID87995760
Molecular FormulaC24H26Br3N5S
Molecular Weight656.29 g/mol
Exact Mass652.95
IUPAC Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
SMILESCN(C)c1cc(NC2CCC(NC(=S)Nc3c(Br)cc(Br)cc3Br)CC2)nc2ccccc12
InChIInChI=1S/C24H26Br3N5S/c1-32(2)21-13-22(30-20-6-4-3-5-17(20)21)28-15-7-9-16(10-8-15)29-24(33)31-23-18(26)11-14(25)12-19(23)27/h3-6,11-13,15-16H,7-10H2,1-2H3,(H,28,30)(H2,29,31,33)
InChIKeyRUEFCLJXBNWRQM-UHFFFAOYSA-N
XLogP7.30
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.29
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea (CID 87995760) is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea is CN(C)c1cc(NC2CCC(NC(=S)Nc3c(Br)cc(Br)cc3Br)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea?
The InChIKey is RUEFCLJXBNWRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Br3N5S/c1-32(2)21-13-22(30-20-6-4-3-5-17(20)21)28-15-7-9-16(10-8-15)29-24(33)31-23-18(26)11-14(25)12-19(23)27/h3-6,11-13,15-16H,7-10H2,1-2H3,(H,28,30)(H2,29,31,33).
What are the key properties of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea?
1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea has a molecular weight of 656.29 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea is sourced from PubChem (CID 87995760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).