1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C12H21N3OS — CID 47038714

IUPAC1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(CCNC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C12H21N3OS/c1-8(2)10(4)15-12(16)13-6-5-11-14-9(3)7-17-11/h7-8,10H,5-6H2,1-4H3,(H2,13,15,16)
InChIKeyBVRKGOWIRLJIQX-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.34
Rot. Bonds5

About 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 47038714) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID47038714
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc(CCNC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C12H21N3OS/c1-8(2)10(4)15-12(16)13-6-5-11-14-9(3)7-17-11/h7-8,10H,5-6H2,1-4H3,(H2,13,15,16)
InChIKeyBVRKGOWIRLJIQX-UHFFFAOYSA-N
XLogP2.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 47038714) is 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc(CCNC(=O)NC(C)C(C)C)n1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is BVRKGOWIRLJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-8(2)10(4)15-12(16)13-6-5-11-14-9(3)7-17-11/h7-8,10H,5-6H2,1-4H3,(H2,13,15,16).
What are the key properties of 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 255.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 47038714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).