1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea

C10H16N4O2S — CID 77046976

IUPAC1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(C(C)=NO)cs1
InChIInChI=1S/C10H16N4O2S/c1-3-4-5-11-9(15)13-10-12-8(6-17-10)7(2)14-16/h6,16H,3-5H2,1-2H3,(H2,11,12,13,15)
InChIKeyUTLZUFZTBFHYJL-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.26
Rot. Bonds5

About 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea

1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea (PubChem CID 77046976) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea
PubChem CID77046976
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(C(C)=NO)cs1
InChIInChI=1S/C10H16N4O2S/c1-3-4-5-11-9(15)13-10-12-8(6-17-10)7(2)14-16/h6,16H,3-5H2,1-2H3,(H2,11,12,13,15)
InChIKeyUTLZUFZTBFHYJL-UHFFFAOYSA-N
XLogP2.26
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115184
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide
CID 83136336
1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 77046632
2-cyclopentyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]acetamide
CID 77047021
5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 79095459
1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 43210707
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978
2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate
CID 139707661
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 77046617
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea (CID 77046976) is 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea is CCCCNC(=O)Nc1nc(C(C)=NO)cs1.
What is the InChIKey of 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UTLZUFZTBFHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-3-4-5-11-9(15)13-10-12-8(6-17-10)7(2)14-16/h6,16H,3-5H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea has a molecular weight of 256.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 77046976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).