2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium

C20H31N6O2S+ — CID 9093764

IUPAC2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
SMILESCCCCn1c(N)c(N(Cc2ccccc2)C(=S)NCC[NH+](C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N6O2S/c1-4-5-12-25-17(21)16(18(27)23-19(25)28)26(14-15-9-7-6-8-10-15)20(29)22-11-13-24(2)3/h6-10H,4-5,11-14,21H2,1-3H3,(H,22,29)(H,23,27,28)/p+1
InChIKeyATNWYJGYZCDIIZ-UHFFFAOYSA-O
MW419.58 g/mol
LogP-0.06
Rot. Bonds9

About 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium

2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium (PubChem CID 9093764) has the molecular formula C20H31N6O2S+ and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
PubChem CID9093764
Molecular FormulaC20H31N6O2S+
Molecular Weight419.58 g/mol
Exact Mass419.22
IUPAC Name2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
SMILESCCCCn1c(N)c(N(Cc2ccccc2)C(=S)NCC[NH+](C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N6O2S/c1-4-5-12-25-17(21)16(18(27)23-19(25)28)26(14-15-9-7-6-8-10-15)20(29)22-11-13-24(2)3/h6-10H,4-5,11-14,21H2,1-3H3,(H,22,29)(H,23,27,28)/p+1
InChIKeyATNWYJGYZCDIIZ-UHFFFAOYSA-O
XLogP-0.06
TPSA100.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
CID 9093761
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-butyl-1-ethylthiourea
CID 9094343
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylfuran-2-carboxamide
CID 18084185
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-5-bromofuran-2-carboxamide
CID 26186357
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclobutanecarboxamide
CID 8914359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-methylbut-2-enamide
CID 30659785
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-methylthiophene-2-carboxamide
CID 26186335
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-benzyl-2,3-dichlorobenzamide
CID 26186362
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2,5-dimethylpyrazole-3-carboxamide
CID 55883038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27134282
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-[3-(dimethylamino)propyl]-1-propylthiourea
CID 9093509

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium (CID 9093764) is 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium is CCCCn1c(N)c(N(Cc2ccccc2)C(=S)NCC[NH+](C)C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium?
The InChIKey is ATNWYJGYZCDIIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N6O2S/c1-4-5-12-25-17(21)16(18(27)23-19(25)28)26(14-15-9-7-6-8-10-15)20(29)22-11-13-24(2)3/h6-10H,4-5,11-14,21H2,1-3H3,(H,22,29)(H,23,27,28)/p+1.
What are the key properties of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium?
2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium has a molecular weight of 419.58 g/mol, XLogP of -0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 9093764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).