1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea

C22H32N4O2S — CID 46373892

IUPAC1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea
SMILESCCCCN(CCCC)Cc1ccc(C(=O)NNC(=S)NCc2ccccc2)o1
InChIInChI=1S/C22H32N4O2S/c1-3-5-14-26(15-6-4-2)17-19-12-13-20(28-19)21(27)24-25-22(29)23-16-18-10-8-7-9-11-18/h7-13H,3-6,14-17H2,1-2H3,(H,24,27)(H2,23,25,29)
InChIKeyMTRVTKDEXJLTKO-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.99
Rot. Bonds11

About 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea

1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea (PubChem CID 46373892) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea
PubChem CID46373892
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea
SMILESCCCCN(CCCC)Cc1ccc(C(=O)NNC(=S)NCc2ccccc2)o1
InChIInChI=1S/C22H32N4O2S/c1-3-5-14-26(15-6-4-2)17-19-12-13-20(28-19)21(27)24-25-22(29)23-16-18-10-8-7-9-11-18/h7-13H,3-6,14-17H2,1-2H3,(H,24,27)(H2,23,25,29)
InChIKeyMTRVTKDEXJLTKO-UHFFFAOYSA-N
XLogP3.99
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea (CID 46373892) is 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea is CCCCN(CCCC)Cc1ccc(C(=O)NNC(=S)NCc2ccccc2)o1.
What is the InChIKey of 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea?
The InChIKey is MTRVTKDEXJLTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-3-5-14-26(15-6-4-2)17-19-12-13-20(28-19)21(27)24-25-22(29)23-16-18-10-8-7-9-11-18/h7-13H,3-6,14-17H2,1-2H3,(H,24,27)(H2,23,25,29).
What are the key properties of 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea?
1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea has a molecular weight of 416.59 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 46373892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).