tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid

C11H16N2O2S — CID 88622581

IUPACtert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid
SMILESCc1ccsc1/C=N/N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16N2O2S/c1-8-5-6-16-9(8)7-12-13(10(14)15)11(2,3)4/h5-7H,1-4H3,(H,14,15)/b12-7+
InChIKeyATQNDVYNVFLUGE-KPKJPENVSA-N
MW240.33 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid

tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid (PubChem CID 88622581) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid
PubChem CID88622581
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Nametert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid
SMILESCc1ccsc1/C=N/N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16N2O2S/c1-8-5-6-16-9(8)7-12-13(10(14)15)11(2,3)4/h5-7H,1-4H3,(H,14,15)/b12-7+
InChIKeyATQNDVYNVFLUGE-KPKJPENVSA-N
XLogP3.17
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-2-methyl-N-[(3-methylthiophen-2-yl)methylidene]propane-2-sulfinamide
CID 122358786
2-hydroxy-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2,2-diphenylacetamide
CID 6259909
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
N-(4-tert-butylphenyl)-1-(3-methylthiophen-2-yl)methanimine
CID 2355151
N',N'-diethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]oxamide
CID 94846890
2-(tert-butyliminomethyl)thiophene-3-carboxylic acid
CID 70336198
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
CID 3481612
2-chloro-5-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]benzoic acid
CID 6049630
2,5-dimethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 5412705
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid?
The IUPAC name of tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid (CID 88622581) is tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid.
What is the SMILES notation for tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid?
The canonical SMILES for tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid is Cc1ccsc1/C=N/N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid?
The InChIKey is ATQNDVYNVFLUGE-KPKJPENVSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8-5-6-16-9(8)7-12-13(10(14)15)11(2,3)4/h5-7H,1-4H3,(H,14,15)/b12-7+.
What are the key properties of tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid?
tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid has a molecular weight of 240.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid is sourced from PubChem (CID 88622581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).