1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea

C21H31N5O2S — CID 9054298

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=S)NCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N5O2S/c1-4-5-12-26-18(22)17(19(27)24-20(26)28)25(13-11-15(2)3)21(29)23-14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,22H2,1-3H3,(H,23,29)(H,24,27,28)
InChIKeyZMVOCAUYGQJMSF-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.85
Rot. Bonds9

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

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea (PubChem CID 9054298) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea
PubChem CID9054298
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=S)NCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N5O2S/c1-4-5-12-26-18(22)17(19(27)24-20(26)28)25(13-11-15(2)3)21(29)23-14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,22H2,1-3H3,(H,23,29)(H,24,27,28)
InChIKeyZMVOCAUYGQJMSF-UHFFFAOYSA-N
XLogP2.85
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea (CID 9054298) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea is CCCCn1c(N)c(N(CCC(C)C)C(=S)NCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea?
The InChIKey is ZMVOCAUYGQJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-4-5-12-26-18(22)17(19(27)24-20(26)28)25(13-11-15(2)3)21(29)23-14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,22H2,1-3H3,(H,23,29)(H,24,27,28).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(3-methylbutyl)thiourea has a molecular weight of 417.58 g/mol, XLogP of 2.85, 9 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)-3-benzyl-1-(3-methylbutyl)thiourea is sourced from PubChem (CID 9054298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).