1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea

C13H12ClN3OS — CID 74279058

IUPAC1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H12ClN3OS/c1-15-13(19)17-16-8-11-6-7-12(18-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H2,15,17,19)
InChIKeyACSHHTLKLSVJBK-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.03
Rot. Bonds3

About 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea (PubChem CID 74279058) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
PubChem CID74279058
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H12ClN3OS/c1-15-13(19)17-16-8-11-6-7-12(18-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H2,15,17,19)
InChIKeyACSHHTLKLSVJBK-UHFFFAOYSA-N
XLogP3.03
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.03
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-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea with MolForge

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Related Compounds

1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
4-amino-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 18283704
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4244827
2-(4-chloroanilino)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126371391
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 689480
1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 139431879
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]furan-2-carboxamide
CID 29227500

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea (CID 74279058) is 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
The InChIKey is ACSHHTLKLSVJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-15-13(19)17-16-8-11-6-7-12(18-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H2,15,17,19).
What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea has a molecular weight of 293.78 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 74279058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).