tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate

C14H19F2N3O2S — CID 84554082

IUPACtert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C14H19F2N3O2S/c1-14(2,3)21-13(20)18-8-7-17-12(22)19-11-9(15)5-4-6-10(11)16/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,22)
InChIKeyKUCMWYTVUZROCF-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 84554082) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID84554082
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Nametert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C14H19F2N3O2S/c1-14(2,3)21-13(20)18-8-7-17-12(22)19-11-9(15)5-4-6-10(11)16/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,22)
InChIKeyKUCMWYTVUZROCF-UHFFFAOYSA-N
XLogP2.78
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate (CID 84554082) is tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)Nc1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is KUCMWYTVUZROCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c1-14(2,3)21-13(20)18-8-7-17-12(22)19-11-9(15)5-4-6-10(11)16/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,22).
What are the key properties of tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 331.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84554082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).