1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea

C13H9F6N5O2S — CID 2741068

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
SMILESCc1nnsc1C(=O)NNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F6N5O2S/c1-5-9(27-24-21-5)10(25)22-23-11(26)20-8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-4H,1H3,(H,22,25)(H2,20,23,26)
InChIKeyCECYFLBYODVART-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.35
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea (PubChem CID 2741068) has the molecular formula C13H9F6N5O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
PubChem CID2741068
Molecular FormulaC13H9F6N5O2S
Molecular Weight413.30 g/mol
Exact Mass413.04
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
SMILESCc1nnsc1C(=O)NNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F6N5O2S/c1-5-9(27-24-21-5)10(25)22-23-11(26)20-8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-4H,1H3,(H,22,25)(H2,20,23,26)
InChIKeyCECYFLBYODVART-UHFFFAOYSA-N
XLogP3.35
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-hydrazinecarboxamide
CID 1472456
2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-N-phenyl-1-hydrazinecarboxamide
CID 1491465
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,3-thiadiazole-5-carboxamide
CID 850235
N-[3,5-bis(trifluoromethyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 2804290
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide
CID 2804633
4-methyl-N-(2-(trifluoromethyl)phenyl)-1,2,3-thiadiazole-5-carboxamide
CID 7293419
1-(4-Fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 9085350
1-[(4-Methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 56930363
1-(3-Fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 56930503
1-(2,4-Difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 56930504
1-(2,5-Difluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 56930505
1-[(4-Methylthiadiazole-5-carbonyl)amino]-3-phenylthiourea
CID 57396205

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea (CID 2741068) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea is Cc1nnsc1C(=O)NNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
The InChIKey is CECYFLBYODVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N5O2S/c1-5-9(27-24-21-5)10(25)22-23-11(26)20-8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-4H,1H3,(H,22,25)(H2,20,23,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea has a molecular weight of 413.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea is sourced from PubChem (CID 2741068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).