1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea

C15H23N3O2S — CID 40648111

IUPAC1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)Cc1ccc(OCC)cc1
InChIInChI=1S/C15H23N3O2S/c1-3-5-10-16-15(21)18-17-14(19)11-12-6-8-13(9-7-12)20-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H2,16,18,21)
InChIKeyLOIGIKJWIJATSV-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.92
Rot. Bonds7

About 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea

1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea (PubChem CID 40648111) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
PubChem CID40648111
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)Cc1ccc(OCC)cc1
InChIInChI=1S/C15H23N3O2S/c1-3-5-10-16-15(21)18-17-14(19)11-12-6-8-13(9-7-12)20-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H2,16,18,21)
InChIKeyLOIGIKJWIJATSV-UHFFFAOYSA-N
XLogP1.92
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 8626364
1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea
CID 9220419
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108573115
1-(3,4-dimethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 2206292
2-(4-chlorophenyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 31467291
N-(butylcarbamoyl)-2-(4-ethoxyphenoxy)acetamide
CID 9353681
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9469236
4-ethoxy-N'-[2-(4-hydroxyphenyl)acetyl]benzohydrazide
CID 78821862
N'-[2-(4-ethoxyphenyl)acetyl]-4-ethylbenzohydrazide
CID 78780592

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea (CID 40648111) is 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea is CCCCNC(=S)NNC(=O)Cc1ccc(OCC)cc1.
What is the InChIKey of 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea?
The InChIKey is LOIGIKJWIJATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-5-10-16-15(21)18-17-14(19)11-12-6-8-13(9-7-12)20-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea?
1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea has a molecular weight of 309.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 40648111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).