1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea

C20H28ClN3OS — CID 4571217

IUPAC1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea
SMILESCCCCN(CC)Cc1ccc(CNC(=S)Nc2ccc(C)cc2Cl)o1
InChIInChI=1S/C20H28ClN3OS/c1-4-6-11-24(5-2)14-17-9-8-16(25-17)13-22-20(26)23-19-10-7-15(3)12-18(19)21/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,22,23,26)
InChIKeyQUIXMYIKMXDKJF-UHFFFAOYSA-N
MW393.98 g/mol
LogP5.35
Rot. Bonds9

About 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea

1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea (PubChem CID 4571217) has the molecular formula C20H28ClN3OS and a molecular weight of 393.98 g/mol. Its IUPAC name is 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea
PubChem CID4571217
Molecular FormulaC20H28ClN3OS
Molecular Weight393.98 g/mol
Exact Mass393.16
IUPAC Name1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea
SMILESCCCCN(CC)Cc1ccc(CNC(=S)Nc2ccc(C)cc2Cl)o1
InChIInChI=1S/C20H28ClN3OS/c1-4-6-11-24(5-2)14-17-9-8-16(25-17)13-22-20(26)23-19-10-7-15(3)12-18(19)21/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,22,23,26)
InChIKeyQUIXMYIKMXDKJF-UHFFFAOYSA-N
XLogP5.35
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.98
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea?
The IUPAC name of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea (CID 4571217) is 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea is CCCCN(CC)Cc1ccc(CNC(=S)Nc2ccc(C)cc2Cl)o1.
What is the InChIKey of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea?
The InChIKey is QUIXMYIKMXDKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3OS/c1-4-6-11-24(5-2)14-17-9-8-16(25-17)13-22-20(26)23-19-10-7-15(3)12-18(19)21/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea?
1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea has a molecular weight of 393.98 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 4571217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).