[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea

C9H8ClF2N3OS — CID 77060064

IUPAC[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C9H8ClF2N3OS/c10-6-1-2-7(16-8(11)12)5(3-6)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17)
InChIKeyBHJBSQUXZXLUHU-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.11
Rot. Bonds4

About [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea

[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea (PubChem CID 77060064) has the molecular formula C9H8ClF2N3OS and a molecular weight of 279.70 g/mol. Its IUPAC name is [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea
PubChem CID77060064
Molecular FormulaC9H8ClF2N3OS
Molecular Weight279.70 g/mol
Exact Mass279.00
IUPAC Name[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C9H8ClF2N3OS/c10-6-1-2-7(16-8(11)12)5(3-6)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17)
InChIKeyBHJBSQUXZXLUHU-UHFFFAOYSA-N
XLogP2.11
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.11
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 [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea (CID 77060064) is [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is BHJBSQUXZXLUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3OS/c10-6-1-2-7(16-8(11)12)5(3-6)4-14-15-9(13)17/h1-4,8H,(H3,13,15,17).
What are the key properties of [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea?
[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 279.70 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 77060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).