1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea

C13H26N4O3S — CID 95134797

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
SMILESCCN1CCN(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H26N4O3S/c1-2-16-6-8-17(9-7-16)5-4-14-13(18)15-12-3-10-21(19,20)11-12/h12H,2-11H2,1H3,(H2,14,15,18)/t12-/m1/s1
InChIKeyIRESMYKDEDDCAO-GFCCVEGCSA-N
MW318.44 g/mol
LogP-0.89
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea (PubChem CID 95134797) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
PubChem CID95134797
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
SMILESCCN1CCN(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H26N4O3S/c1-2-16-6-8-17(9-7-16)5-4-14-13(18)15-12-3-10-21(19,20)11-12/h12H,2-11H2,1H3,(H2,14,15,18)/t12-/m1/s1
InChIKeyIRESMYKDEDDCAO-GFCCVEGCSA-N
XLogP-0.89
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea with MolForge

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide
CID 108517864
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea
CID 94193995
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230591
N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186783
2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464186
1-cyclobutyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 115617971
N-(1,1-dioxothiolan-3-yl)-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994771

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea (CID 95134797) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea is CCN1CCN(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
The InChIKey is IRESMYKDEDDCAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-2-16-6-8-17(9-7-16)5-4-14-13(18)15-12-3-10-21(19,20)11-12/h12H,2-11H2,1H3,(H2,14,15,18)/t12-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea has a molecular weight of 318.44 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 95134797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).