1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea

C17H21N3OS — CID 8981711

IUPAC1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
SMILESCC(C)C/C(=N/NC(=S)NCc1ccco1)c1ccccc1
InChIInChI=1S/C17H21N3OS/c1-13(2)11-16(14-7-4-3-5-8-14)19-20-17(22)18-12-15-9-6-10-21-15/h3-10,13H,11-12H2,1-2H3,(H2,18,20,22)/b19-16-
InChIKeyNEVPVZGCDYAMLT-MNDPQUGUSA-N
MW315.44 g/mol
LogP3.69
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea

1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea (PubChem CID 8981711) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
PubChem CID8981711
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
SMILESCC(C)C/C(=N/NC(=S)NCc1ccco1)c1ccccc1
InChIInChI=1S/C17H21N3OS/c1-13(2)11-16(14-7-4-3-5-8-14)19-20-17(22)18-12-15-9-6-10-21-15/h3-10,13H,11-12H2,1-2H3,(H2,18,20,22)/b19-16-
InChIKeyNEVPVZGCDYAMLT-MNDPQUGUSA-N
XLogP3.69
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-N'-[(Z)-(3-methyl-1-phenylbutylidene)amino]oxamide
CID 9028674
1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 7612843
1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 11068551
1-(furan-2-ylmethyl)-3-[(Z)-(2-methylphenyl)methylideneamino]thiourea
CID 7808774
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135643822
1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
CID 17277646
N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 7944842
1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 162741296
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 5410275

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea (CID 8981711) is 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea is CC(C)C/C(=N/NC(=S)NCc1ccco1)c1ccccc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
The InChIKey is NEVPVZGCDYAMLT-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13(2)11-16(14-7-4-3-5-8-14)19-20-17(22)18-12-15-9-6-10-21-15/h3-10,13H,11-12H2,1-2H3,(H2,18,20,22)/b19-16-.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea has a molecular weight of 315.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea is sourced from PubChem (CID 8981711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).