1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

C22H21ClFN5S — CID 100786194

IUPAC1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2nc(Cl)cc(N3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C22H21ClFN5S/c23-19-12-20(29-13-16-5-1-2-6-17(16)14-29)27-21(26-19)28-22(30)25-11-3-4-15-7-9-18(24)10-8-15/h1-2,5-10,12H,3-4,11,13-14H2,(H2,25,26,27,28,30)
InChIKeyIPBMJBXAEAVELK-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 100786194) has the molecular formula C22H21ClFN5S and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
PubChem CID100786194
Molecular FormulaC22H21ClFN5S
Molecular Weight441.96 g/mol
Exact Mass441.12
IUPAC Name1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2nc(Cl)cc(N3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C22H21ClFN5S/c23-19-12-20(29-13-16-5-1-2-6-17(16)14-29)27-21(26-19)28-22(30)25-11-3-4-15-7-9-18(24)10-8-15/h1-2,5-10,12H,3-4,11,13-14H2,(H2,25,26,27,28,30)
InChIKeyIPBMJBXAEAVELK-UHFFFAOYSA-N
XLogP4.71
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786048
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789166
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786137
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785623
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786114
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786106
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254564
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 125047048
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783277
1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The IUPAC name of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (CID 100786194) is 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.
What is the SMILES notation for 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The canonical SMILES for 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is Fc1ccc(CCCNC(=S)Nc2nc(Cl)cc(N3Cc4ccccc4C3)n2)cc1.
What is the InChIKey of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The InChIKey is IPBMJBXAEAVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5S/c23-19-12-20(29-13-16-5-1-2-6-17(16)14-29)27-21(26-19)28-22(30)25-11-3-4-15-7-9-18(24)10-8-15/h1-2,5-10,12H,3-4,11,13-14H2,(H2,25,26,27,28,30).
What are the key properties of 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 441.96 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 100786194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).