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

C10H17N3OS — CID 47237480

IUPAC1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCCCNC(=O)NCc1csc(C)n1
InChIInChI=1S/C10H17N3OS/c1-3-4-5-11-10(14)12-6-9-7-15-8(2)13-9/h7H,3-6H2,1-2H3,(H2,11,12,14)
InChIKeyNYMVYTFCRBAYJQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.05
Rot. Bonds5

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

1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 47237480) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID47237480
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCCCNC(=O)NCc1csc(C)n1
InChIInChI=1S/C10H17N3OS/c1-3-4-5-11-10(14)12-6-9-7-15-8(2)13-9/h7H,3-6H2,1-2H3,(H2,11,12,14)
InChIKeyNYMVYTFCRBAYJQ-UHFFFAOYSA-N
XLogP2.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.05
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-[(2R)-2-(dimethylamino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95134341
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 51084054
1-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047889
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea
CID 115587578
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
3-(tert-butylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 61283822
1-[[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436821
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62933590
1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 106038526
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 71909940

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 47237480) is 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is CCCCNC(=O)NCc1csc(C)n1.
What is the InChIKey of 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is NYMVYTFCRBAYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-4-5-11-10(14)12-6-9-7-15-8(2)13-9/h7H,3-6H2,1-2H3,(H2,11,12,14).
What are the key properties of 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 227.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 47237480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).