1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea

C16H21N3O3S — CID 108884898

IUPAC1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)11-4-6-12(7-5-11)18-14(21)17-8-9-19-13(20)10-23-15(19)22/h4-7H,8-10H2,1-3H3,(H2,17,18,21)
InChIKeySHFRTHDQEKZVJN-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea

1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (PubChem CID 108884898) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
PubChem CID108884898
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)11-4-6-12(7-5-11)18-14(21)17-8-9-19-13(20)10-23-15(19)22/h4-7H,8-10H2,1-3H3,(H2,17,18,21)
InChIKeySHFRTHDQEKZVJN-UHFFFAOYSA-N
XLogP2.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108528193
N'-[4-(diethylamino)phenyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108530630
N'-(4-cyanophenyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108519543
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
2-anilino-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 119726337
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061153
1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 121022628
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108881837
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide
CID 130774842

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (CID 108884898) is 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is CC(C)(C)c1ccc(NC(=O)NCCN2C(=O)CSC2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The InChIKey is SHFRTHDQEKZVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2,3)11-4-6-12(7-5-11)18-14(21)17-8-9-19-13(20)10-23-15(19)22/h4-7H,8-10H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea has a molecular weight of 335.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is sourced from PubChem (CID 108884898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).