1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea

C9H9ClFN3S — CID 90138967

IUPAC1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C9H9ClFN3S/c1-12-9(15)14-13-5-6-2-3-7(11)4-8(6)10/h2-5H,1H3,(H2,12,14,15)/b13-5+
InChIKeyZPCBGPRGEAGVSC-WLRTZDKTSA-N
MW245.71 g/mol
LogP1.91
Rot. Bonds2

About 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea (PubChem CID 90138967) has the molecular formula C9H9ClFN3S and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
PubChem CID90138967
Molecular FormulaC9H9ClFN3S
Molecular Weight245.71 g/mol
Exact Mass245.02
IUPAC Name1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C9H9ClFN3S/c1-12-9(15)14-13-5-6-2-3-7(11)4-8(6)10/h2-5H,1H3,(H2,12,14,15)/b13-5+
InChIKeyZPCBGPRGEAGVSC-WLRTZDKTSA-N
XLogP1.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea (CID 90138967) is 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccc(F)cc1Cl.
What is the InChIKey of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea?
The InChIKey is ZPCBGPRGEAGVSC-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H9ClFN3S/c1-12-9(15)14-13-5-6-2-3-7(11)4-8(6)10/h2-5H,1H3,(H2,12,14,15)/b13-5+.
What are the key properties of 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea has a molecular weight of 245.71 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 90138967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).