[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea

C9H12F2N4S — CID 142921397

IUPAC[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea
SMILESCNc1cc(F)c(CNNC(N)=S)cc1F
InChIInChI=1S/C9H12F2N4S/c1-13-8-3-6(10)5(2-7(8)11)4-14-15-9(12)16/h2-3,13-14H,4H2,1H3,(H3,12,15,16)
InChIKeyIIKYUXUPZKCOKL-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.84
Rot. Bonds4

About [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea

[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea (PubChem CID 142921397) has the molecular formula C9H12F2N4S and a molecular weight of 246.29 g/mol. Its IUPAC name is [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea
PubChem CID142921397
Molecular FormulaC9H12F2N4S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea
SMILESCNc1cc(F)c(CNNC(N)=S)cc1F
InChIInChI=1S/C9H12F2N4S/c1-13-8-3-6(10)5(2-7(8)11)4-14-15-9(12)16/h2-3,13-14H,4H2,1H3,(H3,12,15,16)
InChIKeyIIKYUXUPZKCOKL-UHFFFAOYSA-N
XLogP0.84
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea (CID 142921397) is [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea is CNc1cc(F)c(CNNC(N)=S)cc1F.
What is the InChIKey of [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea?
The InChIKey is IIKYUXUPZKCOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4S/c1-13-8-3-6(10)5(2-7(8)11)4-14-15-9(12)16/h2-3,13-14H,4H2,1H3,(H3,12,15,16).
What are the key properties of [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea?
[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea has a molecular weight of 246.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea is sourced from PubChem (CID 142921397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).