1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

C17H25N3O2S — CID 9425632

IUPAC1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C)c(C(=O)CCC(=O)NNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-11-6-7-12(2)13(10-11)14(21)8-9-15(22)19-20-16(23)18-17(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,19,22)(H2,18,20,23)
InChIKeyRMZAGVKVOWVIDS-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.56
Rot. Bonds4

About 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (PubChem CID 9425632) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
PubChem CID9425632
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C)c(C(=O)CCC(=O)NNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-11-6-7-12(2)13(10-11)14(21)8-9-15(22)19-20-16(23)18-17(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,19,22)(H2,18,20,23)
InChIKeyRMZAGVKVOWVIDS-UHFFFAOYSA-N
XLogP2.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.56
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

1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 18230613
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 40717339
4-(2,5-dimethylphenyl)-N-(3-hydroxybutyl)-4-oxobutanamide
CID 111428870
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054
4-(2,5-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-4-oxobutanamide
CID 24538133
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
CID 120689942
4-(2,5-dimethylphenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-4-oxobutanamide
CID 51163396
3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
CID 120688537

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (CID 9425632) is 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is Cc1ccc(C)c(C(=O)CCC(=O)NNC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The InChIKey is RMZAGVKVOWVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11-6-7-12(2)13(10-11)14(21)8-9-15(22)19-20-16(23)18-17(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,19,22)(H2,18,20,23).
What are the key properties of 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea has a molecular weight of 335.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is sourced from PubChem (CID 9425632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).