tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate

C15H19ClF3N3O2S — CID 84551483

IUPACtert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H19ClF3N3O2S/c1-14(2,3)24-13(23)21-7-6-20-12(25)22-11-5-4-9(16)8-10(11)15(17,18)19/h4-5,8H,6-7H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyVDUMZLOAYUSFQB-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate (PubChem CID 84551483) has the molecular formula C15H19ClF3N3O2S and a molecular weight of 397.85 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
PubChem CID84551483
Molecular FormulaC15H19ClF3N3O2S
Molecular Weight397.85 g/mol
Exact Mass397.08
IUPAC Nametert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H19ClF3N3O2S/c1-14(2,3)24-13(23)21-7-6-20-12(25)22-11-5-4-9(16)8-10(11)15(17,18)19/h4-5,8H,6-7H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyVDUMZLOAYUSFQB-UHFFFAOYSA-N
XLogP4.17
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.17
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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate (CID 84551483) is tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate?
The InChIKey is VDUMZLOAYUSFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O2S/c1-14(2,3)24-13(23)21-7-6-20-12(25)22-11-5-4-9(16)8-10(11)15(17,18)19/h4-5,8H,6-7H2,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate has a molecular weight of 397.85 g/mol, XLogP of 4.17, 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-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84551483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).