1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea

C11H9F2N5OS2 — CID 56930504

IUPAC1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
SMILESCc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5OS2/c1-5-9(21-18-15-5)10(19)16-17-11(20)14-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,16,19)(H2,14,17,20)
InChIKeyZWXUVIXUESNHGX-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.76
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea

1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea (PubChem CID 56930504) has the molecular formula C11H9F2N5OS2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
PubChem CID56930504
Molecular FormulaC11H9F2N5OS2
Molecular Weight329.36 g/mol
Exact Mass329.02
IUPAC Name1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
SMILESCc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5OS2/c1-5-9(21-18-15-5)10(19)16-17-11(20)14-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,16,19)(H2,14,17,20)
InChIKeyZWXUVIXUESNHGX-UHFFFAOYSA-N
XLogP1.76
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea (CID 56930504) is 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea is Cc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
The InChIKey is ZWXUVIXUESNHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5OS2/c1-5-9(21-18-15-5)10(19)16-17-11(20)14-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,16,19)(H2,14,17,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea has a molecular weight of 329.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 56930504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).