1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea

C17H13Cl2N3O2S — CID 87651899

IUPAC1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
SMILESNC(=S)N(Cc1ccco1)N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C17H13Cl2N3O2S/c18-14-5-3-11(8-15(14)19)16-6-4-12(24-16)9-21-22(17(20)25)10-13-2-1-7-23-13/h1-9H,10H2,(H2,20,25)
InChIKeyVWIFIRWYDCNAGZ-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.93
Rot. Bonds5

About 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea

1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea (PubChem CID 87651899) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
PubChem CID87651899
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
SMILESNC(=S)N(Cc1ccco1)N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C17H13Cl2N3O2S/c18-14-5-3-11(8-15(14)19)16-6-4-12(24-16)9-21-22(17(20)25)10-13-2-1-7-23-13/h1-9H,10H2,(H2,20,25)
InChIKeyVWIFIRWYDCNAGZ-UHFFFAOYSA-N
XLogP4.93
TPSA67.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea (CID 87651899) is 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea is NC(=S)N(Cc1ccco1)N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea?
The InChIKey is VWIFIRWYDCNAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c18-14-5-3-11(8-15(14)19)16-6-4-12(24-16)9-21-22(17(20)25)10-13-2-1-7-23-13/h1-9H,10H2,(H2,20,25).
What are the key properties of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea?
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 394.28 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 87651899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).