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

C13H12ClN3OS — CID 87674944

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

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

1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea (PubChem CID 87674944) 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]-1-methylthiourea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea
PubChem CID87674944
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea
SMILESCN(N=Cc1ccc(-c2ccc(Cl)cc2)o1)C(N)=S
InChIInChI=1S/C13H12ClN3OS/c1-17(13(15)19)16-8-11-6-7-12(18-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H2,15,19)
InChIKeyUMOTUSZXNPLAJA-UHFFFAOYSA-N
XLogP3.11
TPSA54.76 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 ≤ 53.11
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'}

Analyze 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea with MolForge

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Related Compounds

[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87653700
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87651925
1-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87653724
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
CID 87651899
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
4-amino-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 18283704
1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea
CID 22302593
2-(3-bromoprop-1-enyl)-5-(4-chlorophenyl)furan
CID 79322171

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea?
The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea (CID 87674944) is 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea is CN(N=Cc1ccc(-c2ccc(Cl)cc2)o1)C(N)=S.
What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea?
The InChIKey is UMOTUSZXNPLAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17(13(15)19)16-8-11-6-7-12(18-11)9-2-4-10(14)5-3-9/h2-8H,1H3,(H2,15,19).
What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea?
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea has a molecular weight of 293.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 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]-1-methylthiourea is sourced from PubChem (CID 87674944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).