1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C12H10F3N5OS2 — CID 56930363

IUPAC1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1nnsc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3N5OS2/c1-6-9(23-20-17-6)10(21)18-19-11(22)16-8-5-3-2-4-7(8)12(13,14)15/h2-5H,1H3,(H,18,21)(H2,16,19,22)
InChIKeyQWPZNMBAWROMHL-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.50
Rot. Bonds2

About 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 56930363) has the molecular formula C12H10F3N5OS2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID56930363
Molecular FormulaC12H10F3N5OS2
Molecular Weight361.37 g/mol
Exact Mass361.03
IUPAC Name1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1nnsc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3N5OS2/c1-6-9(23-20-17-6)10(21)18-19-11(22)16-8-5-3-2-4-7(8)12(13,14)15/h2-5H,1H3,(H,18,21)(H2,16,19,22)
InChIKeyQWPZNMBAWROMHL-UHFFFAOYSA-N
XLogP2.50
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.50
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-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 56930363) is 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1nnsc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QWPZNMBAWROMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS2/c1-6-9(23-20-17-6)10(21)18-19-11(22)16-8-5-3-2-4-7(8)12(13,14)15/h2-5H,1H3,(H,18,21)(H2,16,19,22).
What are the key properties of 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 361.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 56930363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).