1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C12H19N3OS — CID 108915056

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1nc(C)cs1)C(C)(C)C
InChIInChI=1S/C12H19N3OS/c1-8(12(3,4)5)6-13-10(16)15-11-14-9(2)7-17-11/h6-7H,1-5H3,(H2,13,14,15,16)/b8-6+
InChIKeyYUBROGQBXGNCAY-SOFGYWHQSA-N
MW253.37 g/mol
LogP3.52
Rot. Bonds2

About 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108915056) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108915056
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1nc(C)cs1)C(C)(C)C
InChIInChI=1S/C12H19N3OS/c1-8(12(3,4)5)6-13-10(16)15-11-14-9(2)7-17-11/h6-7H,1-5H3,(H2,13,14,15,16)/b8-6+
InChIKeyYUBROGQBXGNCAY-SOFGYWHQSA-N
XLogP3.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(4-methyl-1,3-thiazol-2-yl)urea;ethane
CID 143608747
1-(6-methyl-2-pyridinyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915110
1-(4-tert-butylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47433240
4-methyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 62050023
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 108906932
1-(2,2-dimethyl-1-phenylpropyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 78892751
3,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 1246749
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-2-carboxamide
CID 110696245
2-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325098
5-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-5-oxopentanoic acid
CID 28931974
3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 61196654
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)pent-2-enamide
CID 75895895

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108915056) is 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1nc(C)cs1)C(C)(C)C.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is YUBROGQBXGNCAY-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8(12(3,4)5)6-13-10(16)15-11-14-9(2)7-17-11/h6-7H,1-5H3,(H2,13,14,15,16)/b8-6+.
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 253.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108915056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).