1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea

C18H13Cl2N3OS — CID 3104270

IUPAC1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1
InChIInChI=1S/C18H13Cl2N3OS/c19-12-6-8-16(20)15(10-12)17-9-7-14(24-17)11-21-23-18(25)22-13-4-2-1-3-5-13/h1-11H,(H2,22,23,25)
InChIKeyKMAZSXUSFKKTJV-UHFFFAOYSA-N
MW390.30 g/mol
LogP5.57
Rot. Bonds4

About 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea

1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea (PubChem CID 3104270) has the molecular formula C18H13Cl2N3OS and a molecular weight of 390.30 g/mol. Its IUPAC name is 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
PubChem CID3104270
Molecular FormulaC18H13Cl2N3OS
Molecular Weight390.30 g/mol
Exact Mass389.02
IUPAC Name1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1
InChIInChI=1S/C18H13Cl2N3OS/c19-12-6-8-16(20)15(10-12)17-9-7-14(24-17)11-21-23-18(25)22-13-4-2-1-3-5-13/h1-11H,(H2,22,23,25)
InChIKeyKMAZSXUSFKKTJV-UHFFFAOYSA-N
XLogP5.57
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 55.57
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'}

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Related Compounds

1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1101255
1-[(E)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]-3-phenylthiourea
CID 6870116
4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 172958492
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropanecarboxamide
CID 9234874
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 21235204
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 6321807
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2-methylanilino)acetamide
CID 6322085
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
CID 142921648

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea (CID 3104270) is 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is S=C(NN=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1.
What is the InChIKey of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is KMAZSXUSFKKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3OS/c19-12-6-8-16(20)15(10-12)17-9-7-14(24-17)11-21-23-18(25)22-13-4-2-1-3-5-13/h1-11H,(H2,22,23,25).
What are the key properties of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 390.30 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3104270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).