1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea

C14H17N3OS — CID 47103578

IUPAC1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C14H17N3OS/c1-2-3-8-16-14(18)17-12-6-4-11(5-7-12)13-15-9-10-19-13/h4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18)
InChIKeyQKXZJPDBEMGPCT-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.73
Rot. Bonds5

About 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea

1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea (PubChem CID 47103578) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
PubChem CID47103578
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C14H17N3OS/c1-2-3-8-16-14(18)17-12-6-4-11(5-7-12)13-15-9-10-19-13/h4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18)
InChIKeyQKXZJPDBEMGPCT-UHFFFAOYSA-N
XLogP3.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 47103579
N-butyl-4-(1,3-thiazol-2-yl)benzamide
CID 110690289
1-(4-methoxyphenyl)-3-[[4-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 54773947
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 111437554
N-octyl-4-(1,3-thiazol-2-yl)aniline
CID 63448826
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 111754482
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-(2-hydroxyethyl)-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 47442231
(2R)-2-amino-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 54995648
N-(4-methylphenyl)-2-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]sulfanylacetamide
CID 27701903
2-(propan-2-ylamino)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 54862203
2-amino-N-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]acetamide
CID 60926946

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea (CID 47103578) is 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea is CCCCNC(=O)Nc1ccc(-c2nccs2)cc1.
What is the InChIKey of 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
The InChIKey is QKXZJPDBEMGPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-3-8-16-14(18)17-12-6-4-11(5-7-12)13-15-9-10-19-13/h4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18).
What are the key properties of 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea?
1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea has a molecular weight of 275.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea is sourced from PubChem (CID 47103578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).