1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea

C24H35FN8S — CID 25114810

IUPAC1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea
SMILESCN(CCNC(=S)Nc1ccc(F)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C24H35FN8S/c1-31(17-11-27-24(34)28-20-8-6-19(25)7-9-20)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H,26,29,30)(H2,27,28,34)
InChIKeyZNNAVAKFSFLYGO-UHFFFAOYSA-N
MW486.67 g/mol
LogP3.15
Rot. Bonds10

About 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea (PubChem CID 25114810) has the molecular formula C24H35FN8S and a molecular weight of 486.67 g/mol. Its IUPAC name is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea
PubChem CID25114810
Molecular FormulaC24H35FN8S
Molecular Weight486.67 g/mol
Exact Mass486.27
IUPAC Name1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea
SMILESCN(CCNC(=S)Nc1ccc(F)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C24H35FN8S/c1-31(17-11-27-24(34)28-20-8-6-19(25)7-9-20)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H,26,29,30)(H2,27,28,34)
InChIKeyZNNAVAKFSFLYGO-UHFFFAOYSA-N
XLogP3.15
TPSA71.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25115729
1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25114808
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 25116663
N'-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CID 67529044
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea
CID 87436009
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea
CID 25115501
N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 67528799
N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N',N'-diethylpentane-1,5-diamine
CID 67535108
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea
CID 87433451
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50944516
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea (CID 25114810) is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea is CN(CCNC(=S)Nc1ccc(F)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is ZNNAVAKFSFLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN8S/c1-31(17-11-27-24(34)28-20-8-6-19(25)7-9-20)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H,26,29,30)(H2,27,28,34).
What are the key properties of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea?
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 486.67 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 25114810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).