[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea

C14H12FN3S2 — CID 10852122

IUPAC[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12FN3S2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)/b17-9+
InChIKeyKTTGPFIJHKUPOI-RQZCQDPDSA-N
MW305.40 g/mol
LogP3.14
Rot. Bonds4

About [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea

[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea (PubChem CID 10852122) has the molecular formula C14H12FN3S2 and a molecular weight of 305.40 g/mol. Its IUPAC name is [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea
PubChem CID10852122
Molecular FormulaC14H12FN3S2
Molecular Weight305.40 g/mol
Exact Mass305.05
IUPAC Name[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12FN3S2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)/b17-9+
InChIKeyKTTGPFIJHKUPOI-RQZCQDPDSA-N
XLogP3.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea (CID 10852122) is [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(Sc2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea?
The InChIKey is KTTGPFIJHKUPOI-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H12FN3S2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)/b17-9+.
What are the key properties of [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea?
[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea has a molecular weight of 305.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 10852122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).