1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea

C22H29N3O3S — CID 51115308

IUPAC1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
SMILESCC(C)(C)CC(NC(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)16-20(17-8-5-4-6-9-17)24-21(26)23-18-10-12-19(13-11-18)25-14-7-15-29(25,27)28/h4-6,8-13,20H,7,14-16H2,1-3H3,(H2,23,24,26)
InChIKeyWJBKOQWHLUZHRF-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.53
Rot. Bonds5

About 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea

1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea (PubChem CID 51115308) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
PubChem CID51115308
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
SMILESCC(C)(C)CC(NC(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)16-20(17-8-5-4-6-9-17)24-21(26)23-18-10-12-19(13-11-18)25-14-7-15-29(25,27)28/h4-6,8-13,20H,7,14-16H2,1-3H3,(H2,23,24,26)
InChIKeyWJBKOQWHLUZHRF-UHFFFAOYSA-N
XLogP4.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea with MolForge

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Related Compounds

2-(dimethylamino)-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-2-phenylacetamide
CID 110622860
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-phenylpropanamide
CID 7627477
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(1-phenylethyl)benzamide
CID 18108333
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 30374705
benzyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 7627537
N'-[4-(1,1-dioxothiazinan-2-yl)phenyl]-N-(2-phenylethyl)oxamide
CID 7584678
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylpropanamide
CID 7424224
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
CID 71700471
N-[1-(3-benzamidophenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55693559
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-(4-methylphenyl)urea
CID 30375019
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]butanamide
CID 7424208

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The IUPAC name of 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea (CID 51115308) is 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The canonical SMILES for 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea is CC(C)(C)CC(NC(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The InChIKey is WJBKOQWHLUZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,3)16-20(17-8-5-4-6-9-17)24-21(26)23-18-10-12-19(13-11-18)25-14-7-15-29(25,27)28/h4-6,8-13,20H,7,14-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea has a molecular weight of 415.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea is sourced from PubChem (CID 51115308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).