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

C16H24N4O4S — CID 22727484

IUPACtert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O4S/c1-16(2,3)24-15(21)18-11-7-6-10-17-14(25)19-12-8-4-5-9-13(12)20(22)23/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,21)(H2,17,19,25)
InChIKeyDKSCIWGXLLNZTG-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.19
Rot. Bonds7

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

tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate (PubChem CID 22727484) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
PubChem CID22727484
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Nametert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O4S/c1-16(2,3)24-15(21)18-11-7-6-10-17-14(25)19-12-8-4-5-9-13(12)20(22)23/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,21)(H2,17,19,25)
InChIKeyDKSCIWGXLLNZTG-UHFFFAOYSA-N
XLogP3.19
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.19
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'}

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Related Compounds

tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
CID 87388953
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate (CID 22727484) is tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate?
The InChIKey is DKSCIWGXLLNZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-16(2,3)24-15(21)18-11-7-6-10-17-14(25)19-12-8-4-5-9-13(12)20(22)23/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,21)(H2,17,19,25).
What are the key properties of tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate?
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate has a molecular weight of 368.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate is sourced from PubChem (CID 22727484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).