[2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate

C17H22N2OS2 — CID 170150837

IUPAC[2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate
SMILESCC(C)(C)c1cc(N)c(-c2sc(C(C)(C)C)cc2OC#N)s1
InChIInChI=1S/C17H22N2OS2/c1-16(2,3)12-7-10(19)14(21-12)15-11(20-9-18)8-13(22-15)17(4,5)6/h7-8H,19H2,1-6H3
InChIKeyDTVPLKKNBSNUBE-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.51
Rot. Bonds2

About [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate

[2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate (PubChem CID 170150837) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate.

Molecular Properties

Compound Name[2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate
PubChem CID170150837
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name[2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate
SMILESCC(C)(C)c1cc(N)c(-c2sc(C(C)(C)C)cc2OC#N)s1
InChIInChI=1S/C17H22N2OS2/c1-16(2,3)12-7-10(19)14(21-12)15-11(20-9-18)8-13(22-15)17(4,5)6/h7-8H,19H2,1-6H3
InChIKeyDTVPLKKNBSNUBE-UHFFFAOYSA-N
XLogP5.51
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2,3-dimethoxythiophene
CID 146379266
ethane;ethyl 3-amino-5-tert-butylthiophene-2-carboxylate
CID 144715507
2-amino-5-tert-butylthiophene-3-carbaldehyde
CID 143942884
2-[(1S)-1-aminoprop-2-enyl]-5-tert-butylthiophen-3-amine
CID 130681605
3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
CID 67297974
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
CID 89095457
[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate
CID 66781362
[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate
CID 67630338
5-tert-butyl-2,3-dimethylthiophene
CID 59772802
N-(5-tert-butyl-3-cyanothiophen-2-yl)-3-methyl-4-oxocyclohexane-1-carboxamide
CID 128708036
2,4-diamino-5-methoxybenzonitrile
CID 171011985
cyanomethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61316963

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate?
The IUPAC name of [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate (CID 170150837) is [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate.
What is the SMILES notation for [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate?
The canonical SMILES for [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate is CC(C)(C)c1cc(N)c(-c2sc(C(C)(C)C)cc2OC#N)s1.
What is the InChIKey of [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate?
The InChIKey is DTVPLKKNBSNUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-16(2,3)12-7-10(19)14(21-12)15-11(20-9-18)8-13(22-15)17(4,5)6/h7-8H,19H2,1-6H3.
What are the key properties of [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate?
[2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate has a molecular weight of 334.51 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-5-tert-butylthiophen-2-yl)-5-tert-butylthiophen-3-yl] cyanate is sourced from PubChem (CID 170150837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).