1-anilino-3-tert-butylurea

C11H17N3O — CID 12537941

IUPAC1-anilino-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NNc1ccccc1
InChIInChI=1S/C11H17N3O/c1-11(2,3)12-10(15)14-13-9-7-5-4-6-8-9/h4-8,13H,1-3H3,(H2,12,14,15)
InChIKeyNKULHLYHAHTJMR-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.11
Rot. Bonds2

About 1-anilino-3-tert-butylurea

1-anilino-3-tert-butylurea (PubChem CID 12537941) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-anilino-3-tert-butylurea.

Molecular Properties

Compound Name1-anilino-3-tert-butylurea
PubChem CID12537941
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-anilino-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NNc1ccccc1
InChIInChI=1S/C11H17N3O/c1-11(2,3)12-10(15)14-13-9-7-5-4-6-8-9/h4-8,13H,1-3H3,(H2,12,14,15)
InChIKeyNKULHLYHAHTJMR-UHFFFAOYSA-N
XLogP2.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-anilino-3-methylurea;ethane
CID 143768639
1-anilino-3-hydroxyurea
CID 2763972
1-anilino-3-ethylurea
CID 67472651
1-[2-[2-oxo-2-(2-phenylhydrazinyl)acetyl]hydrazinyl]ethane-1,1-diolate
CID 59286376
N-anilinocarbamoyl chloride
CID 57449233
1,3-bis(2-phenylhydrazinyl)urea
CID 151828503
1-N',3-N'-diphenylpropanedihydrazide
CID 12863716
ethyl N-(anilinocarbamoyl)carbamate
CID 11020506
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
N'-(4-tert-butylphenyl)benzohydrazide
CID 2813094
1-anilino-3-(2-oxoethyl)urea
CID 54004429
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-tert-butylurea?
The IUPAC name of 1-anilino-3-tert-butylurea (CID 12537941) is 1-anilino-3-tert-butylurea.
What is the SMILES notation for 1-anilino-3-tert-butylurea?
The canonical SMILES for 1-anilino-3-tert-butylurea is CC(C)(C)NC(=O)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-tert-butylurea?
The InChIKey is NKULHLYHAHTJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2,3)12-10(15)14-13-9-7-5-4-6-8-9/h4-8,13H,1-3H3,(H2,12,14,15).
What are the key properties of 1-anilino-3-tert-butylurea?
1-anilino-3-tert-butylurea has a molecular weight of 207.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-tert-butylurea is sourced from PubChem (CID 12537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).