1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea

C15H27N3OS — CID 110628697

IUPAC1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea
SMILESCCC(C)NC(=O)NC(CC(C)C)c1nc(C)c(C)s1
InChIInChI=1S/C15H27N3OS/c1-7-10(4)16-15(19)18-13(8-9(2)3)14-17-11(5)12(6)20-14/h9-10,13H,7-8H2,1-6H3,(H2,16,18,19)
InChIKeySHNATSMJEIMQPR-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.94
Rot. Bonds6

About 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea

1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea (PubChem CID 110628697) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea
PubChem CID110628697
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea
SMILESCCC(C)NC(=O)NC(CC(C)C)c1nc(C)c(C)s1
InChIInChI=1S/C15H27N3OS/c1-7-10(4)16-15(19)18-13(8-9(2)3)14-17-11(5)12(6)20-14/h9-10,13H,7-8H2,1-6H3,(H2,16,18,19)
InChIKeySHNATSMJEIMQPR-UHFFFAOYSA-N
XLogP3.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide
CID 110289740
2-(dimethylamino)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-2-phenylacetamide
CID 110628692
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-(furan-2-yl)propanamide
CID 110308157
N-[(1R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(methylamino)acetamide
CID 95509635
1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110628698
2-(dimethylamino)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]pyridine-3-carboxamide
CID 110308162
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethylpyrimidine-5-carboxamide
CID 72930807
2-amino-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 118763339
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110628703
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-methylimidazole-4-carboxamide
CID 118775956
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 118766836
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 78976406

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea?
The IUPAC name of 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea (CID 110628697) is 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea is CCC(C)NC(=O)NC(CC(C)C)c1nc(C)c(C)s1.
What is the InChIKey of 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea?
The InChIKey is SHNATSMJEIMQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-7-10(4)16-15(19)18-13(8-9(2)3)14-17-11(5)12(6)20-14/h9-10,13H,7-8H2,1-6H3,(H2,16,18,19).
What are the key properties of 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea?
1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea has a molecular weight of 297.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]urea is sourced from PubChem (CID 110628697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).