phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate

C16H10F6N2O2S — CID 2820524

IUPACphenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C16H10F6N2O2S/c17-15(18,19)9-6-10(16(20,21)22)8-11(7-9)23-13(27)24-14(25)26-12-4-2-1-3-5-12/h1-8H,(H2,23,24,25,27)
InChIKeyCTUJEQGZRAJGHZ-UHFFFAOYSA-N
MW408.32 g/mol
LogP5.21
Rot. Bonds2

About phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate

phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate (PubChem CID 2820524) has the molecular formula C16H10F6N2O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate
PubChem CID2820524
Molecular FormulaC16H10F6N2O2S
Molecular Weight408.32 g/mol
Exact Mass408.04
IUPAC Namephenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C16H10F6N2O2S/c17-15(18,19)9-6-10(16(20,21)22)8-11(7-9)23-13(27)24-14(25)26-12-4-2-1-3-5-12/h1-8H,(H2,23,24,25,27)
InChIKeyCTUJEQGZRAJGHZ-UHFFFAOYSA-N
XLogP5.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]carbamate
CID 66876567
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
naphthalen-2-yl N-(phenylcarbamothioyl)carbamate
CID 21430704
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
3-[3-(phenoxycarbonylamino)-5-(trifluoromethyl)phenoxy]azetidine-1-carboxylic acid
CID 90019913
N-[3,5-bis(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 108795497
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
phenyl N-phenoxycarbonylcarbamate
CID 11043392
N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
CID 141092789
phenyl N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 118233827
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379

Frequently Asked Questions

What is the IUPAC name of phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate?
The IUPAC name of phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate (CID 2820524) is phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate?
The canonical SMILES for phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate is O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1ccccc1.
What is the InChIKey of phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate?
The InChIKey is CTUJEQGZRAJGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O2S/c17-15(18,19)9-6-10(16(20,21)22)8-11(7-9)23-13(27)24-14(25)26-12-4-2-1-3-5-12/h1-8H,(H2,23,24,25,27).
What are the key properties of phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate?
phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate has a molecular weight of 408.32 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 2820524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).