1-benzyl-3-(pentanoylamino)thiourea

C13H19N3OS — CID 2214598

IUPAC1-benzyl-3-(pentanoylamino)thiourea
SMILESCCCCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C13H19N3OS/c1-2-3-9-12(17)15-16-13(18)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyGITDZONIFMSREG-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.87
Rot. Bonds5

About 1-benzyl-3-(pentanoylamino)thiourea

1-benzyl-3-(pentanoylamino)thiourea (PubChem CID 2214598) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-benzyl-3-(pentanoylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(pentanoylamino)thiourea
PubChem CID2214598
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-benzyl-3-(pentanoylamino)thiourea
SMILESCCCCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C13H19N3OS/c1-2-3-9-12(17)15-16-13(18)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyGITDZONIFMSREG-UHFFFAOYSA-N
XLogP1.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(pentanoylamino)thiourea?
The IUPAC name of 1-benzyl-3-(pentanoylamino)thiourea (CID 2214598) is 1-benzyl-3-(pentanoylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(pentanoylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(pentanoylamino)thiourea is CCCCC(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(pentanoylamino)thiourea?
The InChIKey is GITDZONIFMSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-3-9-12(17)15-16-13(18)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-benzyl-3-(pentanoylamino)thiourea?
1-benzyl-3-(pentanoylamino)thiourea has a molecular weight of 265.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(pentanoylamino)thiourea is sourced from PubChem (CID 2214598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).