3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

C18H29N3O3S — CID 108989865

IUPAC3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(CC)c1ccc(NC(=O)N(CC)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H29N3O3S/c1-5-20(6-2)15-8-9-17(14(4)12-15)19-18(22)21(7-3)16-10-11-25(23,24)13-16/h8-9,12,16H,5-7,10-11,13H2,1-4H3,(H,19,22)
InChIKeyGHJVQUWBGISCCP-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.88
Rot. Bonds6

About 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (PubChem CID 108989865) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
PubChem CID108989865
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(CC)c1ccc(NC(=O)N(CC)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H29N3O3S/c1-5-20(6-2)15-8-9-17(14(4)12-15)19-18(22)21(7-3)16-10-11-25(23,24)13-16/h8-9,12,16H,5-7,10-11,13H2,1-4H3,(H,19,22)
InChIKeyGHJVQUWBGISCCP-UHFFFAOYSA-N
XLogP2.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 109028692
N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026566
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
CID 97098685
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
2-N-(2,4-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109138841
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 108992892
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
4-[[cyclopropyl(ethyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61196555
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (CID 108989865) is 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.
What is the SMILES notation for 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The canonical SMILES for 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is CCN(CC)c1ccc(NC(=O)N(CC)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The InChIKey is GHJVQUWBGISCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-5-20(6-2)15-8-9-17(14(4)12-15)19-18(22)21(7-3)16-10-11-25(23,24)13-16/h8-9,12,16H,5-7,10-11,13H2,1-4H3,(H,19,22).
What are the key properties of 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea has a molecular weight of 367.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is sourced from PubChem (CID 108989865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).