[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

C14H22N4O3S2 — CID 7841465

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCCn1c(N)c(C(=O)CSC(=S)N(CC)CC)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N4O3S2/c1-4-7-18-11(15)10(12(20)16-13(18)21)9(19)8-23-14(22)17(5-2)6-3/h4-8,15H2,1-3H3,(H,16,20,21)
InChIKeyDPBINQQKTLIQKA-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.07
Rot. Bonds7

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 7841465) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID7841465
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCCn1c(N)c(C(=O)CSC(=S)N(CC)CC)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N4O3S2/c1-4-7-18-11(15)10(12(20)16-13(18)21)9(19)8-23-14(22)17(5-2)6-3/h4-8,15H2,1-3H3,(H,16,20,21)
InChIKeyDPBINQQKTLIQKA-UHFFFAOYSA-N
XLogP1.07
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-1-propylpyrimidine-2,4-dione
CID 4847990
6-amino-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 25330367
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-bromobenzoate
CID 7783540
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
6-amino-5-(2-chloroacetyl)-1-ethylpyrimidine-2,4-dione
CID 4962458
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-6-amino-1-propylpyrimidine-2,4-dione
CID 11931412
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7697349
6-amino-5-[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]acetyl]-1-propylpyrimidine-2,4-dione
CID 35024214
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium
CID 8017078
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658638
ethyl 1-[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 4851000
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 7841465) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate is CCCn1c(N)c(C(=O)CSC(=S)N(CC)CC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is DPBINQQKTLIQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-4-7-18-11(15)10(12(20)16-13(18)21)9(19)8-23-14(22)17(5-2)6-3/h4-8,15H2,1-3H3,(H,16,20,21).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 358.49 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).