1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C19H27N6O3S+ — CID 9093549

IUPAC1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCN(C(=S)NCC[NH+]1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N6O3S/c1-23(19(29)21-7-8-24-9-11-28-12-10-24)15-16(20)25(18(27)22-17(15)26)13-14-5-3-2-4-6-14/h2-6H,7-13,20H2,1H3,(H,21,29)(H,22,26,27)/p+1
InChIKeySPRNPHFCRUKZLU-UHFFFAOYSA-O
MW419.53 g/mol
LogP-1.61
Rot. Bonds6

About 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 9093549) has the molecular formula C19H27N6O3S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID9093549
Molecular FormulaC19H27N6O3S+
Molecular Weight419.53 g/mol
Exact Mass419.19
IUPAC Name1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCN(C(=S)NCC[NH+]1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N6O3S/c1-23(19(29)21-7-8-24-9-11-28-12-10-24)15-16(20)25(18(27)22-17(15)26)13-14-5-3-2-4-6-14/h2-6H,7-13,20H2,1H3,(H,21,29)(H,22,26,27)/p+1
InChIKeySPRNPHFCRUKZLU-UHFFFAOYSA-O
XLogP-1.61
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
CID 9093509
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55387278
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-5-(dimethylsulfamoyl)-N-methylbenzamide
CID 55336680
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 2460448
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 55336833
6-amino-1-benzyl-5-[benzyl(2-morpholin-4-ylethyl)amino]pyrimidine-2,4-dione
CID 60575810
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
CID 4919333
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2089000

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 9093549) is 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CN(C(=S)NCC[NH+]1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is SPRNPHFCRUKZLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N6O3S/c1-23(19(29)21-7-8-24-9-11-28-12-10-24)15-16(20)25(18(27)22-17(15)26)13-14-5-3-2-4-6-14/h2-6H,7-13,20H2,1H3,(H,21,29)(H,22,26,27)/p+1.
What are the key properties of 1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 419.53 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 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)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 9093549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).