[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C18H29N5O3S2 — CID 7606740

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCCCN(C(=O)CSC(=S)N1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N5O3S2/c1-3-5-11-22(13(24)12-28-18(27)21-9-6-7-10-21)14-15(19)23(8-4-2)17(26)20-16(14)25/h3-12,19H2,1-2H3,(H,20,25,26)
InChIKeyNLXLLMMICPTWOK-UHFFFAOYSA-N
MW427.60 g/mol
LogP1.78
Rot. Bonds8

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7606740) has the molecular formula C18H29N5O3S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7606740
Molecular FormulaC18H29N5O3S2
Molecular Weight427.60 g/mol
Exact Mass427.17
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCCCN(C(=O)CSC(=S)N1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N5O3S2/c1-3-5-11-22(13(24)12-28-18(27)21-9-6-7-10-21)14-15(19)23(8-4-2)17(26)20-16(14)25/h3-12,19H2,1-2H3,(H,20,25,26)
InChIKeyNLXLLMMICPTWOK-UHFFFAOYSA-N
XLogP1.78
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 51.78
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

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chlorobutanamide
CID 2113269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
CID 2536558
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-methylpropanoate
CID 7782512
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-ethylurea
CID 9438137
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-methylbut-2-enamide
CID 30659872
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 55517403
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetamide
CID 56542725
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentylcyclopentanecarboxamide
CID 8838842
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 46820487
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-cyclohexylpropanamide
CID 42999818
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7606740) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CCCCN(C(=O)CSC(=S)N1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is NLXLLMMICPTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S2/c1-3-5-11-22(13(24)12-28-18(27)21-9-6-7-10-21)14-15(19)23(8-4-2)17(26)20-16(14)25/h3-12,19H2,1-2H3,(H,20,25,26).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 427.60 g/mol, XLogP of 1.78, 8 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)-butylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).