1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

C24H33FN6S — CID 100785867

IUPAC1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C24H33FN6S/c25-20-11-9-19(10-12-20)8-7-13-26-24(32)29-23-27-21(30-14-3-1-2-4-15-30)18-22(28-23)31-16-5-6-17-31/h9-12,18H,1-8,13-17H2,(H2,26,27,28,29,32)
InChIKeyODJOCBMVYKXWTN-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.52
Rot. Bonds7

About 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea

1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 100785867) has the molecular formula C24H33FN6S and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
PubChem CID100785867
Molecular FormulaC24H33FN6S
Molecular Weight456.64 g/mol
Exact Mass456.25
IUPAC Name1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C24H33FN6S/c25-20-11-9-19(10-12-20)8-7-13-26-24(32)29-23-27-21(30-14-3-1-2-4-15-30)18-22(28-23)31-16-5-6-17-31/h9-12,18H,1-8,13-17H2,(H2,26,27,28,29,32)
InChIKeyODJOCBMVYKXWTN-UHFFFAOYSA-N
XLogP4.52
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786137
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786048
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-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785520
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786106
1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100785983
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785407
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783434
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786194
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea (CID 100785867) is 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is Fc1ccc(CCCNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCC3)n2)cc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
The InChIKey is ODJOCBMVYKXWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6S/c25-20-11-9-19(10-12-20)8-7-13-26-24(32)29-23-27-21(30-14-3-1-2-4-15-30)18-22(28-23)31-16-5-6-17-31/h9-12,18H,1-8,13-17H2,(H2,26,27,28,29,32).
What are the key properties of 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea?
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 456.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 100785867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).