N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide

C20H27N3O2S — CID 5081810

IUPACN-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide
SMILESCCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1
InChIInChI=1S/C20H27N3O2S/c1-3-4-11-21-19(24)13-22-20(26)23(15-18-6-5-12-25-18)14-17-9-7-16(2)8-10-17/h5-10,12H,3-4,11,13-15H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyOZGMLVMQPKGQAH-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.38
Rot. Bonds9

About N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide

N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide (PubChem CID 5081810) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide
PubChem CID5081810
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide
SMILESCCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1
InChIInChI=1S/C20H27N3O2S/c1-3-4-11-21-19(24)13-22-20(26)23(15-18-6-5-12-25-18)14-17-9-7-16(2)8-10-17/h5-10,12H,3-4,11,13-15H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyOZGMLVMQPKGQAH-UHFFFAOYSA-N
XLogP3.38
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide?
The IUPAC name of N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide (CID 5081810) is N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide.
What is the SMILES notation for N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide?
The canonical SMILES for N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide is CCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1.
What is the InChIKey of N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide?
The InChIKey is OZGMLVMQPKGQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-3-4-11-21-19(24)13-22-20(26)23(15-18-6-5-12-25-18)14-17-9-7-16(2)8-10-17/h5-10,12H,3-4,11,13-15H2,1-2H3,(H,21,24)(H,22,26).
What are the key properties of N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide?
N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide has a molecular weight of 373.52 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetamide is sourced from PubChem (CID 5081810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).