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

C20H33N3O3S — CID 167903050

IUPAC1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
SMILESCC(C)(C)c1cccc(CCNC(=O)NCCCN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C20H33N3O3S/c1-20(2,3)18-7-4-6-17(16-18)8-10-22-19(24)21-9-5-11-23-12-14-27(25,26)15-13-23/h4,6-7,16H,5,8-15H2,1-3H3,(H2,21,22,24)
InChIKeyUDVVORPFLZHFSF-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.95
Rot. Bonds7

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

1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea (PubChem CID 167903050) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
PubChem CID167903050
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea
SMILESCC(C)(C)c1cccc(CCNC(=O)NCCCN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C20H33N3O3S/c1-20(2,3)18-7-4-6-17(16-18)8-10-22-19(24)21-9-5-11-23-12-14-27(25,26)15-13-23/h4,6-7,16H,5,8-15H2,1-3H3,(H2,21,22,24)
InChIKeyUDVVORPFLZHFSF-UHFFFAOYSA-N
XLogP1.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-hydroxyphenyl)ethyl]-3-(4-morpholin-4-ylbutyl)urea
CID 99816188
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631546
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668493
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 111334586
N-ethyl-4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxamide
CID 70382376
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-6-fluorophenyl]ethanone
CID 133433973
2-methylpropyl N-[2-(3-tert-butylphenyl)ethyl]carbamate
CID 157372388
1-[2-(3-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108900946
1-[2-(3-chlorophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108901401
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
1-benzyl-5-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126721346

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
The IUPAC name of 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea (CID 167903050) is 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea.
What is the SMILES notation for 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
The canonical SMILES for 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea is CC(C)(C)c1cccc(CCNC(=O)NCCCN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
The InChIKey is UDVVORPFLZHFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-20(2,3)18-7-4-6-17(16-18)8-10-22-19(24)21-9-5-11-23-12-14-27(25,26)15-13-23/h4,6-7,16H,5,8-15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea?
1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea has a molecular weight of 395.57 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenyl)ethyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]urea is sourced from PubChem (CID 167903050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).