1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea

C14H21N3O2S — CID 9425726

IUPAC1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccccc1CC(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)15-13(20)17-16-12(18)9-10-7-5-6-8-11(10)19-4/h5-8H,9H2,1-4H3,(H,16,18)(H2,15,17,20)
InChIKeyCKIIMRITOBPJEB-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.53
Rot. Bonds3

About 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea

1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea (PubChem CID 9425726) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
PubChem CID9425726
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccccc1CC(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)15-13(20)17-16-12(18)9-10-7-5-6-8-11(10)19-4/h5-8H,9H2,1-4H3,(H,16,18)(H2,15,17,20)
InChIKeyCKIIMRITOBPJEB-UHFFFAOYSA-N
XLogP1.53
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(tert-butylcarbamothioyl)-2-(2-methoxyphenyl)acetamide
CID 88576704
2-(2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846272
1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea
CID 9425577
N'-[2-(2-methoxyphenyl)acetyl]-3-methylbutanehydrazide
CID 46653047
N-(4-hydroxy-2-methylbutan-2-yl)-2-(2-methoxyphenyl)acetamide
CID 113343242
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
N-(2-amino-2-methylpropyl)-2-(2-methoxyphenyl)acetamide
CID 81482461
N-[2-[2-(tert-butylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 9425692
3,4-dimethoxy-N'-[2-(2-methoxyphenyl)acetyl]benzohydrazide
CID 24645288
N-(1-chloro-2-methylbutan-2-yl)-2-(2-methoxyphenyl)acetamide
CID 114303827
N-ethyl-2-(2-methoxyphenyl)acetamide
CID 3376729
2-(tert-butylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 78907392

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea (CID 9425726) is 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea is COc1ccccc1CC(=O)NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
The InChIKey is CKIIMRITOBPJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)15-13(20)17-16-12(18)9-10-7-5-6-8-11(10)19-4/h5-8H,9H2,1-4H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 9425726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).