1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea

C13H11ClN4O3S — CID 6871516

IUPAC1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H11ClN4O3S/c1-15-13(22)17-16-7-9-3-5-12(21-9)8-2-4-10(14)11(6-8)18(19)20/h2-7H,1H3,(H2,15,17,22)/b16-7+
InChIKeyGDULYWQJTPDQKS-FRKPEAEDSA-N
MW338.78 g/mol
LogP2.94
Rot. Bonds4

About 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea

1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea (PubChem CID 6871516) has the molecular formula C13H11ClN4O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
PubChem CID6871516
Molecular FormulaC13H11ClN4O3S
Molecular Weight338.78 g/mol
Exact Mass338.02
IUPAC Name1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H11ClN4O3S/c1-15-13(22)17-16-7-9-3-5-12(21-9)8-2-4-10(14)11(6-8)18(19)20/h2-7H,1H3,(H2,15,17,22)/b16-7+
InChIKeyGDULYWQJTPDQKS-FRKPEAEDSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea (CID 6871516) is 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
The InChIKey is GDULYWQJTPDQKS-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H11ClN4O3S/c1-15-13(22)17-16-7-9-3-5-12(21-9)8-2-4-10(14)11(6-8)18(19)20/h2-7H,1H3,(H2,15,17,22)/b16-7+.
What are the key properties of 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea?
1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea has a molecular weight of 338.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6871516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).