1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea

C20H30N6O2S — CID 9093509

IUPAC1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
SMILESCCCN(C(=S)NCCCN(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N6O2S/c1-4-12-25(20(29)22-11-8-13-24(2)3)16-17(21)26(19(28)23-18(16)27)14-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14,21H2,1-3H3,(H,22,29)(H,23,27,28)
InChIKeyZXEYFXDZUVIRTP-UHFFFAOYSA-N
MW418.57 g/mol
LogP1.21
Rot. Bonds9

About 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea

1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea (PubChem CID 9093509) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea.

Molecular Properties

Compound Name1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
PubChem CID9093509
Molecular FormulaC20H30N6O2S
Molecular Weight418.57 g/mol
Exact Mass418.22
IUPAC Name1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
SMILESCCCN(C(=S)NCCCN(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N6O2S/c1-4-12-25(20(29)22-11-8-13-24(2)3)16-17(21)26(19(28)23-18(16)27)14-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14,21H2,1-3H3,(H,22,29)(H,23,27,28)
InChIKeyZXEYFXDZUVIRTP-UHFFFAOYSA-N
XLogP1.21
TPSA99.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-propylthiourea
CID 9093587
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-ethyl-N-propylbutanamide
CID 9464677
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-propylacetamide
CID 17390969
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methoxy-N-propylbenzamide
CID 8800330
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
CID 55478282
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chlorophenoxy)-N-propylacetamide
CID 4814880
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide
CID 4790575
2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
CID 9093764
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2,6-dichlorophenyl)acetamide
CID 4816310
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-propylbenzamide
CID 16549449
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea?
The IUPAC name of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea (CID 9093509) is 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea.
What is the SMILES notation for 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea?
The canonical SMILES for 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea is CCCN(C(=S)NCCCN(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea?
The InChIKey is ZXEYFXDZUVIRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-4-12-25(20(29)22-11-8-13-24(2)3)16-17(21)26(19(28)23-18(16)27)14-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14,21H2,1-3H3,(H,22,29)(H,23,27,28).
What are the key properties of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea?
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea has a molecular weight of 418.57 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea is sourced from PubChem (CID 9093509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).