3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea

C20H29N3OS — CID 86880064

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea
SMILESCN(CCCCc1ccccc1)C(=O)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C20H29N3OS/c1-20(2,3)18-22-17(15-25-18)14-21-19(24)23(4)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,24)
InChIKeyUDIGXNTWXQIVGX-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.60
Rot. Bonds7

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea (PubChem CID 86880064) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea
PubChem CID86880064
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea
SMILESCN(CCCCc1ccccc1)C(=O)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C20H29N3OS/c1-20(2,3)18-22-17(15-25-18)14-21-19(24)23(4)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,24)
InChIKeyUDIGXNTWXQIVGX-UHFFFAOYSA-N
XLogP4.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-methyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]urea
CID 71923156
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
2-bromo-N,2-dimethyl-N-(4-phenylbutyl)propanamide
CID 114328216
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110922256
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
CID 115591998
2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055292
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-1-(3-phenylpropyl)urea
CID 166186451
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 166611174
2-benzyl-3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119234070

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea (CID 86880064) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea is CN(CCCCc1ccccc1)C(=O)NCc1csc(C(C)(C)C)n1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea?
The InChIKey is UDIGXNTWXQIVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-20(2,3)18-22-17(15-25-18)14-21-19(24)23(4)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,24).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea has a molecular weight of 359.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-(4-phenylbutyl)urea is sourced from PubChem (CID 86880064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).