tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate

C18H25N3O4S — CID 58055883

IUPACtert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate
SMILESCS/C(=N\C1(c2cccc([N+](=O)[O-])c2)CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O4S/c1-17(2,3)25-16(22)19-15(26-4)20-18(10-5-6-11-18)13-8-7-9-14(12-13)21(23)24/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,20,22)
InChIKeyYSFZNNUMDBFBRJ-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate

tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate (PubChem CID 58055883) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate
PubChem CID58055883
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate
SMILESCS/C(=N\C1(c2cccc([N+](=O)[O-])c2)CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O4S/c1-17(2,3)25-16(22)19-15(26-4)20-18(10-5-6-11-18)13-8-7-9-14(12-13)21(23)24/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,20,22)
InChIKeyYSFZNNUMDBFBRJ-UHFFFAOYSA-N
XLogP4.61
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
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tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
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tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
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tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate
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tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate
CID 67794620
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate (CID 58055883) is tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate is CS/C(=N\C1(c2cccc([N+](=O)[O-])c2)CCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate?
The InChIKey is YSFZNNUMDBFBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-17(2,3)25-16(22)19-15(26-4)20-18(10-5-6-11-18)13-8-7-9-14(12-13)21(23)24/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,20,22).
What are the key properties of tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate?
tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate has a molecular weight of 379.48 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate is sourced from PubChem (CID 58055883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).