1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C13H21N3O3S2 — CID 94519038

IUPAC1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCN(C)[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1
InChIInChI=1S/C13H21N3O3S2/c1-16(2)11(12-4-3-6-20-12)8-14-13(17)15-10-5-7-21(18,19)9-10/h3-4,6,10-11H,5,7-9H2,1-2H3,(H2,14,15,17)/t10-,11+/m1/s1
InChIKeyZFLGOPAYMPJSCE-MNOVXSKESA-N
MW331.46 g/mol
LogP0.84
Rot. Bonds5

About 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 94519038) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID94519038
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCN(C)[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1
InChIInChI=1S/C13H21N3O3S2/c1-16(2)11(12-4-3-6-20-12)8-14-13(17)15-10-5-7-21(18,19)9-10/h3-4,6,10-11H,5,7-9H2,1-2H3,(H2,14,15,17)/t10-,11+/m1/s1
InChIKeyZFLGOPAYMPJSCE-MNOVXSKESA-N
XLogP0.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 30834300
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 55472238
N'-cyclohexyl-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide
CID 30834974
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 51710563
3-(cyclopropylamino)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]propanamide
CID 61274579
1-[(1-aminocyclohexyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 146133848
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62555793
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134291
2-cyclohexyl-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 46522897
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 30789083
1-[[1-(dimethylamino)cyclopentyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 51081511
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]butanamide
CID 51072640

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 94519038) is 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is CN(C)[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is ZFLGOPAYMPJSCE-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-16(2)11(12-4-3-6-20-12)8-14-13(17)15-10-5-7-21(18,19)9-10/h3-4,6,10-11H,5,7-9H2,1-2H3,(H2,14,15,17)/t10-,11+/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 331.46 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 94519038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).