tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate

C15H23N3O2S — CID 140981989

IUPACtert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate
SMILESCNC(=S)Nc1ccccc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2S/c1-10(17-14(19)20-15(2,3)4)11-8-6-7-9-12(11)18-13(21)16-5/h6-10H,1-5H3,(H,17,19)(H2,16,18,21)
InChIKeyBXJKRHCFZIEUCR-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate

tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate (PubChem CID 140981989) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate
PubChem CID140981989
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nametert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate
SMILESCNC(=S)Nc1ccccc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2S/c1-10(17-14(19)20-15(2,3)4)11-8-6-7-9-12(11)18-13(21)16-5/h6-10H,1-5H3,(H,17,19)(H2,16,18,21)
InChIKeyBXJKRHCFZIEUCR-UHFFFAOYSA-N
XLogP3.19
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
CID 172603488
tert-butyl N-[2-(1-aminopropan-2-yl)phenyl]carbamate
CID 84707260
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
tert-butyl N-[(1S)-1-[2-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]ethyl]carbamate
CID 136584911
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate (CID 140981989) is tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate is CNC(=S)Nc1ccccc1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate?
The InChIKey is BXJKRHCFZIEUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(17-14(19)20-15(2,3)4)11-8-6-7-9-12(11)18-13(21)16-5/h6-10H,1-5H3,(H,17,19)(H2,16,18,21).
What are the key properties of tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate?
tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate has a molecular weight of 309.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 140981989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).