tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate

C14H17N3O2S — CID 19855133

IUPACtert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)9-16-13(20)17-11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H2,16,17,20)
InChIKeyYYBQAUJAPZHZJI-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate

tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate (PubChem CID 19855133) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
PubChem CID19855133
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nametert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)9-16-13(20)17-11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H2,16,17,20)
InChIKeyYYBQAUJAPZHZJI-UHFFFAOYSA-N
XLogP2.19
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338801
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate (CID 19855133) is tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate is CC(C)(C)OC(=O)CNC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate?
The InChIKey is YYBQAUJAPZHZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)9-16-13(20)17-11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H2,16,17,20).
What are the key properties of tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate?
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate has a molecular weight of 291.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate is sourced from PubChem (CID 19855133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).