tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate

C14H19FN4O4S — CID 84554423

IUPACtert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN4O4S/c1-14(2,3)23-13(20)17-7-6-16-12(24)18-9-4-5-11(19(21)22)10(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,16,18,24)
InChIKeyRNGHVHAMHFIECB-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 84554423) has the molecular formula C14H19FN4O4S and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID84554423
Molecular FormulaC14H19FN4O4S
Molecular Weight358.40 g/mol
Exact Mass358.11
IUPAC Nametert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN4O4S/c1-14(2,3)23-13(20)17-7-6-16-12(24)18-9-4-5-11(19(21)22)10(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,16,18,24)
InChIKeyRNGHVHAMHFIECB-UHFFFAOYSA-N
XLogP2.55
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]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-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
N-(3-fluoro-4-nitrophenyl)carbamothioyl chloride
CID 135378563
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate (CID 84554423) is tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)Nc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is RNGHVHAMHFIECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O4S/c1-14(2,3)23-13(20)17-7-6-16-12(24)18-9-4-5-11(19(21)22)10(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,16,18,24).
What are the key properties of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 358.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84554423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).