3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea

C13H12ClN3OS — CID 134112858

IUPAC3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea
SMILESCN(/N=C/c1ccco1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3OS/c1-17(15-9-12-3-2-8-18-12)13(19)16-11-6-4-10(14)5-7-11/h2-9H,1H3,(H,16,19)/b15-9+
InChIKeyPLHFJCRQUJHTDR-OQLLNIDSSA-N
MW293.78 g/mol
LogP3.60
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea

3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea (PubChem CID 134112858) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea
PubChem CID134112858
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea
SMILESCN(/N=C/c1ccco1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3OS/c1-17(15-9-12-3-2-8-18-12)13(19)16-11-6-4-10(14)5-7-11/h2-9H,1H3,(H,16,19)/b15-9+
InChIKeyPLHFJCRQUJHTDR-OQLLNIDSSA-N
XLogP3.60
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(Z)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylthiourea
CID 101014473
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
methyl N-[(E)-furan-2-ylmethylideneamino]carbamodithioate
CID 6185558
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
1-[(Z)-furan-2-ylmethylideneamino]-3-methylthiourea
CID 5423286
2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
CID 88772780
(1E)-1-(furan-2-ylmethylidene)-3-[(E)-furan-2-ylmethylideneamino]thiourea
CID 127261639
3-[(4-chlorobenzoyl)amino]-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 5435136
3-[(4-chlorobenzoyl)amino]-N-(furan-2-ylmethylideneamino)benzamide
CID 1034838
1-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylurea
CID 10108132
N-(3-chloro-4-fluorophenyl)-N'-[(E)-furan-2-ylmethylideneamino]oxamide
CID 6890226
1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea
CID 134113027

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea (CID 134112858) is 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea is CN(/N=C/c1ccco1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea?
The InChIKey is PLHFJCRQUJHTDR-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17(15-9-12-3-2-8-18-12)13(19)16-11-6-4-10(14)5-7-11/h2-9H,1H3,(H,16,19)/b15-9+.
What are the key properties of 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea?
3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea has a molecular weight of 293.78 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea is sourced from PubChem (CID 134112858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).