1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea

C20H29N5O2S — CID 2486343

IUPAC1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea
SMILESCCCCN(C(=S)Nc1cccc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O2S/c1-5-7-12-24(20(28)22-15-10-8-9-13(3)14(15)4)16-17(21)25(11-6-2)19(27)23-18(16)26/h8-10H,5-7,11-12,21H2,1-4H3,(H,22,28)(H,23,26,27)
InChIKeyJKIPVURCIGIIHV-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.15
Rot. Bonds7

About 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea

1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea (PubChem CID 2486343) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea
PubChem CID2486343
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea
SMILESCCCCN(C(=S)Nc1cccc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O2S/c1-5-7-12-24(20(28)22-15-10-8-9-13(3)14(15)4)16-17(21)25(11-6-2)19(27)23-18(16)26/h8-10H,5-7,11-12,21H2,1-4H3,(H,22,28)(H,23,26,27)
InChIKeyJKIPVURCIGIIHV-UHFFFAOYSA-N
XLogP3.15
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)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-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-(2-fluorophenyl)thiourea
CID 9094357
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-ethylurea
CID 9438137
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea
CID 9093912
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2-methylanilino)acetamide
CID 26416357
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4,5-dimethylthiophene-2-carboxamide
CID 31522940
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[(2-phenylacetyl)amino]propanamide
CID 18231375
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chlorobutanamide
CID 2113269
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide
CID 4793250
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)benzamide
CID 26200695

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea (CID 2486343) is 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea is CCCCN(C(=S)Nc1cccc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is JKIPVURCIGIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-5-7-12-24(20(28)22-15-10-8-9-13(3)14(15)4)16-17(21)25(11-6-2)19(27)23-18(16)26/h8-10H,5-7,11-12,21H2,1-4H3,(H,22,28)(H,23,26,27).
What are the key properties of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea?
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 403.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 2486343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).