1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea

C11H10FN5OS2 — CID 9085350

IUPAC1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
SMILESCc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C11H10FN5OS2/c1-6-9(20-17-14-6)10(18)15-16-11(19)13-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,15,18)(H2,13,16,19)
InChIKeyAAHLHPHGNHGNKC-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.62
Rot. Bonds2

About 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea

1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea (PubChem CID 9085350) has the molecular formula C11H10FN5OS2 and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
PubChem CID9085350
Molecular FormulaC11H10FN5OS2
Molecular Weight311.37 g/mol
Exact Mass311.03
IUPAC Name1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
SMILESCc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C11H10FN5OS2/c1-6-9(20-17-14-6)10(18)15-16-11(19)13-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,15,18)(H2,13,16,19)
InChIKeyAAHLHPHGNHGNKC-UHFFFAOYSA-N
XLogP1.62
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.62
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-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea (CID 9085350) is 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea is Cc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
The InChIKey is AAHLHPHGNHGNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5OS2/c1-6-9(20-17-14-6)10(18)15-16-11(19)13-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,15,18)(H2,13,16,19).
What are the key properties of 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea?
1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea has a molecular weight of 311.37 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 9085350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).