1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea

C17H22FN5O2S — CID 9094357

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea
SMILESCCCCn1c(N)c(N(CC)C(=S)Nc2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C17H22FN5O2S/c1-3-5-10-23-14(19)13(15(24)21-16(23)25)22(4-2)17(26)20-12-9-7-6-8-11(12)18/h6-9H,3-5,10,19H2,1-2H3,(H,20,26)(H,21,24,25)
InChIKeyFBJKZYZUGVVJIU-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.28
Rot. Bonds6

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea (PubChem CID 9094357) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea
PubChem CID9094357
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea
SMILESCCCCn1c(N)c(N(CC)C(=S)Nc2ccccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C17H22FN5O2S/c1-3-5-10-23-14(19)13(15(24)21-16(23)25)22(4-2)17(26)20-12-9-7-6-8-11(12)18/h6-9H,3-5,10,19H2,1-2H3,(H,20,26)(H,21,24,25)
InChIKeyFBJKZYZUGVVJIU-UHFFFAOYSA-N
XLogP2.28
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-butyl-1-ethylthiourea
CID 9094343
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea
CID 2486343
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
CID 9093761
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
CID 55754269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-fluoro-N-methylanilino)acetamide
CID 55839982
2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
CID 9093764
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea
CID 9093912
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-chlorophenyl)propanamide
CID 34196228
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-propylthiourea
CID 9093587
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylphenyl)sulfanylacetamide
CID 29310183

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea (CID 9094357) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea is CCCCn1c(N)c(N(CC)C(=S)Nc2ccccc2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea?
The InChIKey is FBJKZYZUGVVJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c1-3-5-10-23-14(19)13(15(24)21-16(23)25)22(4-2)17(26)20-12-9-7-6-8-11(12)18/h6-9H,3-5,10,19H2,1-2H3,(H,20,26)(H,21,24,25).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea has a molecular weight of 379.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9094357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).